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

C24H24ClN7O2 — CID 118034057

IUPACcis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine
SMILESO=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C24H24ClN7O2/c25-20-14-27-24(29-23(20)22-19-6-1-2-7-21(19)30-31-22)28-17-5-3-4-16(12-17)26-13-15-8-10-18(11-9-15)32(33)34/h1-2,6-11,14,16-17,26H,3-5,12-13H2,(H,30,31)(H,27,28,29)/t16-,17+/m0/s1
InChIKeyVIDADYHSGRXEJM-DLBZAZTESA-N
MW477.96 g/mol
LogP5.09
Rot. Bonds7

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

cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine (PubChem CID 118034057) 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-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine
PubChem CID118034057
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Namecis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine
SMILESO=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C24H24ClN7O2/c25-20-14-27-24(29-23(20)22-19-6-1-2-7-21(19)30-31-22)28-17-5-3-4-16(12-17)26-13-15-8-10-18(11-9-15)32(33)34/h1-2,6-11,14,16-17,26H,3-5,12-13H2,(H,30,31)(H,27,28,29)/t16-,17+/m0/s1
InChIKeyVIDADYHSGRXEJM-DLBZAZTESA-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-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine (CID 118034057) is cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine is O=[N+]([O-])c1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?
The InChIKey is VIDADYHSGRXEJM-DLBZAZTESA-N. The full InChI is InChI=1S/C24H24ClN7O2/c25-20-14-27-24(29-23(20)22-19-6-1-2-7-21(19)30-31-22)28-17-5-3-4-16(12-17)26-13-15-8-10-18(11-9-15)32(33)34/h1-2,6-11,14,16-17,26H,3-5,12-13H2,(H,30,31)(H,27,28,29)/t16-,17+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)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-indazol-3-yl)pyrimidin-2-yl]-3-N-[(4-nitrophenyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118034057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).