3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one

C19H21N7OS — CID 154653521

IUPAC3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4cnccc4=O)cn3)C2)nc1
InChIInChI=1S/C19H21N7OS/c1-28-16-10-22-19(23-11-16)25-14-3-2-13(8-14)24-17-5-4-15(9-21-17)26-12-20-7-6-18(26)27/h4-7,9-14H,2-3,8H2,1H3,(H,21,24)(H,22,23,25)/t13-,14-/m0/s1
InChIKeyODSLDYCZVOWWHV-KBPBESRZSA-N
MW395.49 g/mol
LogP2.58
Rot. Bonds6

About 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one

3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one (PubChem CID 154653521) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one
PubChem CID154653521
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4cnccc4=O)cn3)C2)nc1
InChIInChI=1S/C19H21N7OS/c1-28-16-10-22-19(23-11-16)25-14-3-2-13(8-14)24-17-5-4-15(9-21-17)26-12-20-7-6-18(26)27/h4-7,9-14H,2-3,8H2,1H3,(H,21,24)(H,22,23,25)/t13-,14-/m0/s1
InChIKeyODSLDYCZVOWWHV-KBPBESRZSA-N
XLogP2.58
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one?
The IUPAC name of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one (CID 154653521) is 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one.
What is the SMILES notation for 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one?
The canonical SMILES for 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4cnccc4=O)cn3)C2)nc1.
What is the InChIKey of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one?
The InChIKey is ODSLDYCZVOWWHV-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-28-16-10-22-19(23-11-16)25-14-3-2-13(8-14)24-17-5-4-15(9-21-17)26-12-20-7-6-18(26)27/h4-7,9-14H,2-3,8H2,1H3,(H,21,24)(H,22,23,25)/t13-,14-/m0/s1.
What are the key properties of 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one?
3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one has a molecular weight of 395.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrimidin-4-one is sourced from PubChem (CID 154653521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).