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

C22H28N6O — CID 154653755

IUPAC3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5)cn4)C3)nc2)C1=O
InChIInChI=1S/C22H28N6O/c1-28-9-8-19(21(28)29)15-4-7-20(23-11-15)26-17-5-6-18(10-17)27-22-24-12-16(13-25-22)14-2-3-14/h4,7,11-14,17-19H,2-3,5-6,8-10H2,1H3,(H,23,26)(H,24,25,27)/t17-,18-,19?/m0/s1
InChIKeyRZTYYAWJDIVRAQ-ADUPEVMXSA-N
MW392.51 g/mol
LogP3.14
Rot. Bonds6

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

3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one (PubChem CID 154653755) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one
PubChem CID154653755
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5)cn4)C3)nc2)C1=O
InChIInChI=1S/C22H28N6O/c1-28-9-8-19(21(28)29)15-4-7-20(23-11-15)26-17-5-6-18(10-17)27-22-24-12-16(13-25-22)14-2-3-14/h4,7,11-14,17-19H,2-3,5-6,8-10H2,1H3,(H,23,26)(H,24,25,27)/t17-,18-,19?/m0/s1
InChIKeyRZTYYAWJDIVRAQ-ADUPEVMXSA-N
XLogP3.14
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one (CID 154653755) is 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one is CN1CCC(c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5)cn4)C3)nc2)C1=O.
What is the InChIKey of 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The InChIKey is RZTYYAWJDIVRAQ-ADUPEVMXSA-N. The full InChI is InChI=1S/C22H28N6O/c1-28-9-8-19(21(28)29)15-4-7-20(23-11-15)26-17-5-6-18(10-17)27-22-24-12-16(13-25-22)14-2-3-14/h4,7,11-14,17-19H,2-3,5-6,8-10H2,1H3,(H,23,26)(H,24,25,27)/t17-,18-,19?/m0/s1.
What are the key properties of 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one?
3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one has a molecular weight of 392.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 154653755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).