13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C30H32Cl2FN9O2 — CID 135192297

IUPAC13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC(C)C1CCCC(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C30H32Cl2FN9O2/c1-16(2)18-5-4-6-23(20-11-17(9-10-36-20)29-22(39-30(18)44)13-38-40(29)3)41-15-37-21(12-26(41)43)27-24(42(35)14-25(32)34)8-7-19(31)28(27)33/h7-16,18,23H,4-6,34-35H2,1-3H3,(H,39,44)/b25-14-
InChIKeyDQUYXLBKMXLAKA-QFEZKATASA-N
MW640.55 g/mol
LogP5.16
Rot. Bonds5

About 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 135192297) has the molecular formula C30H32Cl2FN9O2 and a molecular weight of 640.55 g/mol. Its IUPAC name is 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID135192297
Molecular FormulaC30H32Cl2FN9O2
Molecular Weight640.55 g/mol
Exact Mass639.20
IUPAC Name13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC(C)C1CCCC(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C30H32Cl2FN9O2/c1-16(2)18-5-4-6-23(20-11-17(9-10-36-20)29-22(39-30(18)44)13-38-40(29)3)41-15-37-21(12-26(41)43)27-24(42(35)14-25(32)34)8-7-19(31)28(27)33/h7-16,18,23H,4-6,34-35H2,1-3H3,(H,39,44)/b25-14-
InChIKeyDQUYXLBKMXLAKA-QFEZKATASA-N
XLogP5.16
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 135192297) is 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC(C)C1CCCC(n2cnc(-c3c(N(N)/C=C(\N)Cl)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is DQUYXLBKMXLAKA-QFEZKATASA-N. The full InChI is InChI=1S/C30H32Cl2FN9O2/c1-16(2)18-5-4-6-23(20-11-17(9-10-36-20)29-22(39-30(18)44)13-38-40(29)3)41-15-37-21(12-26(41)43)27-24(42(35)14-25(32)34)8-7-19(31)28(27)33/h7-16,18,23H,4-6,34-35H2,1-3H3,(H,39,44)/b25-14-.
What are the key properties of 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 640.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 135192297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).