1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C29H31F3N8O2 — CID 155523990

About 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 155523990) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 155523990
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C29H31F3N8O2/c1-18(39-8-10-40(11-9-39)27(41)15-29(30,31)32)20-6-7-33-25(13-20)38-28-36-22-5-4-21(12-24(22)37-28)23-14-26(35-17-34-23)42-16-19-2-3-19/h4-7,12-14,17-19H,2-3,8-11,15-16H2,1H3,(H2,33,36,37,38)/t18-/m1/s1
• InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
• XLogP: 5.10
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 155523990) is 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is FVHKTXLAWSFSNK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-18(39-8-10-40(11-9-39)27(41)15-29(30,31)32)20-6-7-33-25(13-20)38-28-36-22-5-4-21(12-24(22)37-28)23-14-26(35-17-34-23)42-16-19-2-3-19/h4-7,12-14,17-19H,2-3,8-11,15-16H2,1H3,(H2,33,36,37,38)/t18-/m1/s1.

What are the key properties of 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 580.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 155523990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).