1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one

C22H23N7O — CID 171100697

IUPAC1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCn1ccc2ncc(N[C@H]3CC[C@H](Nc4ccc(-n5ccccc5=O)cn4)C3)nc21
InChIInChI=1S/C22H23N7O/c1-28-11-9-18-22(28)27-20(14-23-18)26-16-6-5-15(12-16)25-19-8-7-17(13-24-19)29-10-3-2-4-21(29)30/h2-4,7-11,13-16H,5-6,12H2,1H3,(H,24,25)(H,26,27)/t15-,16-/m0/s1
InChIKeyDESSDUBCVFGPHL-HOTGVXAUSA-N
MW401.47 g/mol
LogP2.96
Rot. Bonds5

About 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 171100697) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID171100697
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCn1ccc2ncc(N[C@H]3CC[C@H](Nc4ccc(-n5ccccc5=O)cn4)C3)nc21
InChIInChI=1S/C22H23N7O/c1-28-11-9-18-22(28)27-20(14-23-18)26-16-6-5-15(12-16)25-19-8-7-17(13-24-19)29-10-3-2-4-21(29)30/h2-4,7-11,13-16H,5-6,12H2,1H3,(H,24,25)(H,26,27)/t15-,16-/m0/s1
InChIKeyDESSDUBCVFGPHL-HOTGVXAUSA-N
XLogP2.96
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one (CID 171100697) is 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is Cn1ccc2ncc(N[C@H]3CC[C@H](Nc4ccc(-n5ccccc5=O)cn4)C3)nc21.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is DESSDUBCVFGPHL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-11-9-18-22(28)27-20(14-23-18)26-16-6-5-15(12-16)25-19-8-7-17(13-24-19)29-10-3-2-4-21(29)30/h2-4,7-11,13-16H,5-6,12H2,1H3,(H,24,25)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 401.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 171100697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).