[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone

C24H21ClN6O3 — CID 139379861

IUPAC[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C24H21ClN6O3/c25-20-13-27-24(29-22(20)19-12-26-21-6-2-1-5-18(19)21)28-16-4-3-11-30(14-16)23(32)15-7-9-17(10-8-15)31(33)34/h1-2,5-10,12-13,16,26H,3-4,11,14H2,(H,27,28,29)/t16-/m1/s1
InChIKeyIMWUKQJMJMFYDJ-MRXNPFEDSA-N
MW476.92 g/mol
LogP4.90
Rot. Bonds5

About [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone

[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 139379861) has the molecular formula C24H21ClN6O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID139379861
Molecular FormulaC24H21ClN6O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C24H21ClN6O3/c25-20-13-27-24(29-22(20)19-12-26-21-6-2-1-5-18(19)21)28-16-4-3-11-30(14-16)23(32)15-7-9-17(10-8-15)31(33)34/h1-2,5-10,12-13,16,26H,3-4,11,14H2,(H,27,28,29)/t16-/m1/s1
InChIKeyIMWUKQJMJMFYDJ-MRXNPFEDSA-N
XLogP4.90
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 139379861) is [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is IMWUKQJMJMFYDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21ClN6O3/c25-20-13-27-24(29-22(20)19-12-26-21-6-2-1-5-18(19)21)28-16-4-3-11-30(14-16)23(32)15-7-9-17(10-8-15)31(33)34/h1-2,5-10,12-13,16,26H,3-4,11,14H2,(H,27,28,29)/t16-/m1/s1.
What are the key properties of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 476.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 139379861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).