(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C30H37N7O2 — CID 66786315

IUPAC(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C30H37N7O2/c1-39-15-5-14-37-27-8-3-2-7-26(27)35-29(37)23-6-4-13-36(20-23)28(38)17-25(31)16-21-9-11-22(12-10-21)24-18-33-30(32)34-19-24/h2-3,7-12,18-19,23,25H,4-6,13-17,20,31H2,1H3,(H2,32,33,34)/t23-,25-/m1/s1
InChIKeyXHEVCCSKSYZPHF-ILBGXUMGSA-N
MW527.67 g/mol
LogP3.78
Rot. Bonds10

About (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66786315) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID66786315
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C30H37N7O2/c1-39-15-5-14-37-27-8-3-2-7-26(27)35-29(37)23-6-4-13-36(20-23)28(38)17-25(31)16-21-9-11-22(12-10-21)24-18-33-30(32)34-19-24/h2-3,7-12,18-19,23,25H,4-6,13-17,20,31H2,1H3,(H2,32,33,34)/t23-,25-/m1/s1
InChIKeyXHEVCCSKSYZPHF-ILBGXUMGSA-N
XLogP3.78
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66786315) is (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is XHEVCCSKSYZPHF-ILBGXUMGSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-39-15-5-14-37-27-8-3-2-7-26(27)35-29(37)23-6-4-13-36(20-23)28(38)17-25(31)16-21-9-11-22(12-10-21)24-18-33-30(32)34-19-24/h2-3,7-12,18-19,23,25H,4-6,13-17,20,31H2,1H3,(H2,32,33,34)/t23-,25-/m1/s1.
What are the key properties of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 527.67 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66786315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).