1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one

C26H28N8O — CID 154653487

IUPAC1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one
SMILESCn1cc(-c2ccc(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C6CC6)cn5)C4)nc3)c2)cn1
InChIInChI=1S/C26H28N8O/c1-33-15-20(13-30-33)18-4-9-25(35)34(16-18)23-7-8-24(27-14-23)31-21-5-6-22(10-21)32-26-28-11-19(12-29-26)17-2-3-17/h4,7-9,11-17,21-22H,2-3,5-6,10H2,1H3,(H,27,31)(H,28,29,32)/t21-,22-/m0/s1
InChIKeySPZCXURWJVMYNV-VXKWHMMOSA-N
MW468.57 g/mol
LogP3.75
Rot. Bonds7

About 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one (PubChem CID 154653487) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one
PubChem CID154653487
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one
SMILESCn1cc(-c2ccc(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C6CC6)cn5)C4)nc3)c2)cn1
InChIInChI=1S/C26H28N8O/c1-33-15-20(13-30-33)18-4-9-25(35)34(16-18)23-7-8-24(27-14-23)31-21-5-6-22(10-21)32-26-28-11-19(12-29-26)17-2-3-17/h4,7-9,11-17,21-22H,2-3,5-6,10H2,1H3,(H,27,31)(H,28,29,32)/t21-,22-/m0/s1
InChIKeySPZCXURWJVMYNV-VXKWHMMOSA-N
XLogP3.75
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one (CID 154653487) is 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one is Cn1cc(-c2ccc(=O)n(-c3ccc(N[C@H]4CC[C@H](Nc5ncc(C6CC6)cn5)C4)nc3)c2)cn1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one?
The InChIKey is SPZCXURWJVMYNV-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28N8O/c1-33-15-20(13-30-33)18-4-9-25(35)34(16-18)23-7-8-24(27-14-23)31-21-5-6-22(10-21)32-26-28-11-19(12-29-26)17-2-3-17/h4,7-9,11-17,21-22H,2-3,5-6,10H2,1H3,(H,27,31)(H,28,29,32)/t21-,22-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one has a molecular weight of 468.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)pyridin-2-one is sourced from PubChem (CID 154653487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).