N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane

C33H41ClFN7O — CID 145398042

IUPACN'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
SMILESC1CC1.C=CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H35ClFN7O.C3H6/c1-3-23(34)7-4-6-21-14-25(28(32)26(31)15-21)27-16-22-18-39(30(40)38-29(22)37-27)24-10-8-20(9-11-24)17-35-12-5-13-36-19(2)33;1-2-3-1/h3,8-11,14-16,18,23,35H,1,4-7,12-13,17,34H2,2H3,(H2,33,36)(H,37,38,40);1-3H2
InChIKeyLPXTXRXOUJBTQB-UHFFFAOYSA-N
MW606.19 g/mol
LogP6.04
Rot. Bonds13

About N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane

N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane (PubChem CID 145398042) has the molecular formula C33H41ClFN7O and a molecular weight of 606.19 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane.

Molecular Properties

Compound NameN'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
PubChem CID145398042
Molecular FormulaC33H41ClFN7O
Molecular Weight606.19 g/mol
Exact Mass605.30
IUPAC NameN'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane
SMILESC1CC1.C=CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H35ClFN7O.C3H6/c1-3-23(34)7-4-6-21-14-25(28(32)26(31)15-21)27-16-22-18-39(30(40)38-29(22)37-27)24-10-8-20(9-11-24)17-35-12-5-13-36-19(2)33;1-2-3-1/h3,8-11,14-16,18,23,35H,1,4-7,12-13,17,34H2,2H3,(H2,33,36)(H,37,38,40);1-3H2
InChIKeyLPXTXRXOUJBTQB-UHFFFAOYSA-N
XLogP6.04
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.19
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?
The IUPAC name of N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane (CID 145398042) is N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane.
What is the SMILES notation for N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?
The canonical SMILES for N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane is C1CC1.C=CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\C)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?
The InChIKey is LPXTXRXOUJBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O.C3H6/c1-3-23(34)7-4-6-21-14-25(28(32)26(31)15-21)27-16-22-18-39(30(40)38-29(22)37-27)24-10-8-20(9-11-24)17-35-12-5-13-36-19(2)33;1-2-3-1/h3,8-11,14-16,18,23,35H,1,4-7,12-13,17,34H2,2H3,(H2,33,36)(H,37,38,40);1-3H2.
What are the key properties of N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane?
N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane has a molecular weight of 606.19 g/mol, XLogP of 6.04, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-[6-[5-(4-aminohex-5-enyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]ethanimidamide;cyclopropane is sourced from PubChem (CID 145398042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).