cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

C24H24ClN7O2 — CID 118425858

IUPACcis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESO=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C24H24ClN7O2/c25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34/h1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31)/t15-,16+/m0/s1
InChIKeyUBBBXWIWHNXQLM-JKSUJKDBSA-N
MW477.96 g/mol
LogP5.09
Rot. Bonds7

About cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (PubChem CID 118425858) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
PubChem CID118425858
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Namecis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESO=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C24H24ClN7O2/c25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34/h1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31)/t15-,16+/m0/s1
InChIKeyUBBBXWIWHNXQLM-JKSUJKDBSA-N
XLogP5.09
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (CID 118425858) is cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The InChIKey is UBBBXWIWHNXQLM-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c25-21-14-29-24(31-23(21)20-13-28-22-7-2-1-6-19(20)22)30-16-5-3-4-15(10-16)26-11-17-8-9-18(12-27-17)32(33)34/h1-2,6-9,12-16,26,28H,3-5,10-11H2,(H,29,30,31)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine has a molecular weight of 477.96 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-3-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118425858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).