2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid

C28H35N5O4 — CID 66823785

IUPAC2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N(C)C)n2)cc1OC1CCCC1
InChIInChI=1S/C28H35N5O4/c1-33(2)28-31-23(20-11-8-18(9-12-20)14-22(29)27(34)35)16-26(32-28)30-17-19-10-13-24(36-3)25(15-19)37-21-6-4-5-7-21/h8-13,15-16,21-22H,4-7,14,17,29H2,1-3H3,(H,34,35)(H,30,31,32)
InChIKeyKTUIEVNGYFDXIS-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.11
Rot. Bonds11

About 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid

2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 66823785) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID66823785
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N(C)C)n2)cc1OC1CCCC1
InChIInChI=1S/C28H35N5O4/c1-33(2)28-31-23(20-11-8-18(9-12-20)14-22(29)27(34)35)16-26(32-28)30-17-19-10-13-24(36-3)25(15-19)37-21-6-4-5-7-21/h8-13,15-16,21-22H,4-7,14,17,29H2,1-3H3,(H,34,35)(H,30,31,32)
InChIKeyKTUIEVNGYFDXIS-UHFFFAOYSA-N
XLogP4.11
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid (CID 66823785) is 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(CNc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N(C)C)n2)cc1OC1CCCC1.
What is the InChIKey of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is KTUIEVNGYFDXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-33(2)28-31-23(20-11-8-18(9-12-20)14-22(29)27(34)35)16-26(32-28)30-17-19-10-13-24(36-3)25(15-19)37-21-6-4-5-7-21/h8-13,15-16,21-22H,4-7,14,17,29H2,1-3H3,(H,34,35)(H,30,31,32).
What are the key properties of 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid?
2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[6-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-(dimethylamino)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66823785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).