N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide

C28H31ClN10O3 — CID 135192346

IUPACN,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3N(N)/C=N\N)cc2=O)c2cc(ccn2)-c2c(cnn2CCO)NC1=O
InChIInChI=1S/C28H31ClN10O3/c1-17-3-2-4-25(22-11-18(7-8-32-22)27-23(36-28(17)42)14-35-39(27)9-10-40)37-15-33-21(13-26(37)41)20-12-19(29)5-6-24(20)38(31)16-34-30/h5-8,11-17,25,40H,2-4,9-10,30-31H2,1H3,(H,36,42)/b34-16-/t17-,25+/m1/s1
InChIKeyWOZJQQMOISACNE-LFZYENOISA-N
MW591.08 g/mol
LogP2.74
Rot. Bonds6

About N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide

N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide (PubChem CID 135192346) has the molecular formula C28H31ClN10O3 and a molecular weight of 591.08 g/mol. Its IUPAC name is N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide
PubChem CID135192346
Molecular FormulaC28H31ClN10O3
Molecular Weight591.08 g/mol
Exact Mass590.23
IUPAC NameN,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3N(N)/C=N\N)cc2=O)c2cc(ccn2)-c2c(cnn2CCO)NC1=O
InChIInChI=1S/C28H31ClN10O3/c1-17-3-2-4-25(22-11-18(7-8-32-22)27-23(36-28(17)42)14-35-39(27)9-10-40)37-15-33-21(13-26(37)41)20-12-19(29)5-6-24(20)38(31)16-34-30/h5-8,11-17,25,40H,2-4,9-10,30-31H2,1H3,(H,36,42)/b34-16-/t17-,25+/m1/s1
InChIKeyWOZJQQMOISACNE-LFZYENOISA-N
XLogP2.74
TPSA182.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.08
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide with MolForge

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Related Compounds

(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one
CID 135192503
2-[4-[4-chloro-2-[1-(3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)-6-oxopyrimidin-4-yl]phenyl]pyrazol-1-yl]acetic acid
CID 123806437
2-[4-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]pyrazol-1-yl]acetic acid
CID 118277902
(9R,13S)-13-[4-[5-chloro-2-(2-methylphenyl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277178
14-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 144897640
14-[4-[2-[amino-[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 144897713
(9R,13S)-13-[4-(5-chloro-2-hydroxyphenyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 118277310
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277367
13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123668879
13-[4-(5-chloro-2-isoquinolin-7-ylphenyl)-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123881245
2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 118277569
(9R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one
CID 135192339

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide (CID 135192346) is N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3N(N)/C=N\N)cc2=O)c2cc(ccn2)-c2c(cnn2CCO)NC1=O.
What is the InChIKey of N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide?
The InChIKey is WOZJQQMOISACNE-LFZYENOISA-N. The full InChI is InChI=1S/C28H31ClN10O3/c1-17-3-2-4-25(22-11-18(7-8-32-22)27-23(36-28(17)42)14-35-39(27)9-10-40)37-15-33-21(13-26(37)41)20-12-19(29)5-6-24(20)38(31)16-34-30/h5-8,11-17,25,40H,2-4,9-10,30-31H2,1H3,(H,36,42)/b34-16-/t17-,25+/m1/s1.
What are the key properties of N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide?
N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide has a molecular weight of 591.08 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide is sourced from PubChem (CID 135192346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).