5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine

C29H31F4N7 — CID 155259327

About 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine

5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 155259327) has the molecular formula C29H31F4N7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 155259327
• Molecular Formula: C29H31F4N7
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.26
• IUPAC Name: 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc(NC3=C(F)CCC=C3F)c2)nc2cncc(C3CC3)c12)C1CCN(CC(F)F)CC1
• InChI: InChI=1S/C29H31F4N7/c1-39(19-8-11-40(12-9-19)16-24(32)33)29-26-20(17-5-6-17)14-34-15-23(26)36-28(38-29)18-7-10-35-25(13-18)37-27-21(30)3-2-4-22(27)31/h3,7,10,13-15,17,19,24H,2,4-6,8-9,11-12,16H2,1H3,(H,35,37)
• InChIKey: ZQLKSKZMWDDUSE-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine (CID 155259327) is 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc(NC3=C(F)CCC=C3F)c2)nc2cncc(C3CC3)c12)C1CCN(CC(F)F)CC1.

What is the InChIKey of 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is ZQLKSKZMWDDUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7/c1-39(19-8-11-40(12-9-19)16-24(32)33)29-26-20(17-5-6-17)14-34-15-23(26)36-28(38-29)18-7-10-35-25(13-18)37-27-21(30)3-2-4-22(27)31/h3,7,10,13-15,17,19,24H,2,4-6,8-9,11-12,16H2,1H3,(H,35,37).

What are the key properties of 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine?

5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 553.61 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)amino]-4-pyridinyl]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155259327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).