6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane

C33H38N8 — CID 145035587

About 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane

6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane (PubChem CID 145035587) has the molecular formula C33H38N8 and a molecular weight of 546.72 g/mol. Its IUPAC name is 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane
• PubChem CID: 145035587
• Molecular Formula: C33H38N8
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.32
• IUPAC Name: 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane
• SMILES: C=C(C1=NCc2c(-c3ccccn3)ccnc2N1)c1cc(-c2cncc(CNCC3CCCC3)c2)ncc1N.CC
• InChI: InChI=1S/C31H32N8.C2H6/c1-20(30-38-18-26-24(9-11-36-31(26)39-30)28-8-4-5-10-35-28)25-13-29(37-19-27(25)32)23-12-22(16-34-17-23)15-33-14-21-6-2-3-7-21;1-2/h4-5,8-13,16-17,19,21,33H,1-3,6-7,14-15,18,32H2,(H,36,38,39);1-2H3
• InChIKey: IIXSRYUPPDCYPH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 114.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane?

The IUPAC name of 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane (CID 145035587) is 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane.

What is the SMILES notation for 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane?

The canonical SMILES for 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane is C=C(C1=NCc2c(-c3ccccn3)ccnc2N1)c1cc(-c2cncc(CNCC3CCCC3)c2)ncc1N.CC.

What is the InChIKey of 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane?

The InChIKey is IIXSRYUPPDCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8.C2H6/c1-20(30-38-18-26-24(9-11-36-31(26)39-30)28-8-4-5-10-35-28)25-13-29(37-19-27(25)32)23-12-22(16-34-17-23)15-33-14-21-6-2-3-7-21;1-2/h4-5,8-13,16-17,19,21,33H,1-3,6-7,14-15,18,32H2,(H,36,38,39);1-2H3.

What are the key properties of 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane?

6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane has a molecular weight of 546.72 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-[1-(5-pyridin-2-yl-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethenyl]pyridin-3-amine;ethane is sourced from PubChem (CID 145035587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).