6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

C28H28ClN7O2 — CID 156789390

IUPAC6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C28H28ClN7O2/c1-18(32-27-16-25(33-19(2)34-27)22-6-8-24(29)26(15-22)36(37)38)20-4-3-5-21(14-20)23-7-9-28(31-17-23)35-12-10-30-11-13-35/h3-9,14-18,30H,10-13H2,1-2H3,(H,32,33,34)/t18-/m0/s1
InChIKeyCABZAGFJVWXHHO-SFHVURJKSA-N
MW530.03 g/mol
LogP5.66
Rot. Bonds7

About 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 156789390) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID156789390
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Name6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C28H28ClN7O2/c1-18(32-27-16-25(33-19(2)34-27)22-6-8-24(29)26(15-22)36(37)38)20-4-3-5-21(14-20)23-7-9-28(31-17-23)35-12-10-30-11-13-35/h3-9,14-18,30H,10-13H2,1-2H3,(H,32,33,34)/t18-/m0/s1
InChIKeyCABZAGFJVWXHHO-SFHVURJKSA-N
XLogP5.66
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (CID 156789390) is 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is CABZAGFJVWXHHO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-18(32-27-16-25(33-19(2)34-27)22-6-8-24(29)26(15-22)36(37)38)20-4-3-5-21(14-20)23-7-9-28(31-17-23)35-12-10-30-11-13-35/h3-9,14-18,30H,10-13H2,1-2H3,(H,32,33,34)/t18-/m0/s1.
What are the key properties of 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 530.03 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 156789390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).