2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one

C22H21BrN6OS — CID 177336020

IUPAC2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one
SMILESCc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc5cc(Br)sc5c4=O)cn3)C2)cn1
InChIInChI=1S/C22H21BrN6OS/c1-13-10-25-20(12-24-13)28-16-3-2-15(9-16)27-19-5-4-17(11-26-19)29-7-6-14-8-18(23)31-21(14)22(29)30/h4-8,10-12,15-16H,2-3,9H2,1H3,(H,25,28)(H,26,27)/t15-,16-/m0/s1
InChIKeyDMEVJWWTVAJSDH-HOTGVXAUSA-N
MW497.42 g/mol
LogP4.75
Rot. Bonds5

About 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one

2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one (PubChem CID 177336020) has the molecular formula C22H21BrN6OS and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one
PubChem CID177336020
Molecular FormulaC22H21BrN6OS
Molecular Weight497.42 g/mol
Exact Mass496.07
IUPAC Name2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one
SMILESCc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc5cc(Br)sc5c4=O)cn3)C2)cn1
InChIInChI=1S/C22H21BrN6OS/c1-13-10-25-20(12-24-13)28-16-3-2-15(9-16)27-19-5-4-17(11-26-19)29-7-6-14-8-18(23)31-21(14)22(29)30/h4-8,10-12,15-16H,2-3,9H2,1H3,(H,25,28)(H,26,27)/t15-,16-/m0/s1
InChIKeyDMEVJWWTVAJSDH-HOTGVXAUSA-N
XLogP4.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one?
The IUPAC name of 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one (CID 177336020) is 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one.
What is the SMILES notation for 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one?
The canonical SMILES for 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one is Cc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc5cc(Br)sc5c4=O)cn3)C2)cn1.
What is the InChIKey of 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one?
The InChIKey is DMEVJWWTVAJSDH-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H21BrN6OS/c1-13-10-25-20(12-24-13)28-16-3-2-15(9-16)27-19-5-4-17(11-26-19)29-7-6-14-8-18(23)31-21(14)22(29)30/h4-8,10-12,15-16H,2-3,9H2,1H3,(H,25,28)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one?
2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one has a molecular weight of 497.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 177336020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).