N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide

C32H39ClFN7OS — CID 145398104

IUPACN'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide
SMILESC=CC(CC/N=C(/N)CSC)NCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H39ClFN7OS/c1-4-24(12-13-37-29(36)19-43-3)38-17-21-8-10-25(11-9-21)41-18-23-16-28(39-31(23)40-32(41)42)26-14-22(7-5-6-20(2)35)15-27(33)30(26)34/h4,8-11,14-16,18,20,24,38H,1,5-7,12-13,17,19,35H2,2-3H3,(H2,36,37)(H,39,40,42)
InChIKeyBDXLDBAEHPBGTN-UHFFFAOYSA-N
MW624.23 g/mol
LogP5.60
Rot. Bonds15

About N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide

N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide (PubChem CID 145398104) has the molecular formula C32H39ClFN7OS and a molecular weight of 624.23 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide.

Molecular Properties

Compound NameN'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide
PubChem CID145398104
Molecular FormulaC32H39ClFN7OS
Molecular Weight624.23 g/mol
Exact Mass623.26
IUPAC NameN'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide
SMILESC=CC(CC/N=C(/N)CSC)NCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H39ClFN7OS/c1-4-24(12-13-37-29(36)19-43-3)38-17-21-8-10-25(11-9-21)41-18-23-16-28(39-31(23)40-32(41)42)26-14-22(7-5-6-20(2)35)15-27(33)30(26)34/h4,8-11,14-16,18,20,24,38H,1,5-7,12-13,17,19,35H2,2-3H3,(H2,36,37)(H,39,40,42)
InChIKeyBDXLDBAEHPBGTN-UHFFFAOYSA-N
XLogP5.60
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.23
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide?
The IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide (CID 145398104) is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide.
What is the SMILES notation for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide?
The canonical SMILES for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide is C=CC(CC/N=C(/N)CSC)NCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide?
The InChIKey is BDXLDBAEHPBGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN7OS/c1-4-24(12-13-37-29(36)19-43-3)38-17-21-8-10-25(11-9-21)41-18-23-16-28(39-31(23)40-32(41)42)26-14-22(7-5-6-20(2)35)15-27(33)30(26)34/h4,8-11,14-16,18,20,24,38H,1,5-7,12-13,17,19,35H2,2-3H3,(H2,36,37)(H,39,40,42).
What are the key properties of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide?
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide has a molecular weight of 624.23 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pent-4-enyl]-2-methylsulfanylethanimidamide is sourced from PubChem (CID 145398104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).