2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one

C23H28N6O2 — CID 136983861

IUPAC2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESCC1(O)CCN(c2nc(NC3CCCNC3)c(-c3ccc4ccccc4n3)c(=O)[nH]2)C1
InChIInChI=1S/C23H28N6O2/c1-23(31)10-12-29(14-23)22-27-20(25-16-6-4-11-24-13-16)19(21(30)28-22)18-9-8-15-5-2-3-7-17(15)26-18/h2-3,5,7-9,16,24,31H,4,6,10-14H2,1H3,(H2,25,27,28,30)
InChIKeyPZJWLBBHAVSBAC-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.11
Rot. Bonds4

About 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one

2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one (PubChem CID 136983861) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
PubChem CID136983861
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESCC1(O)CCN(c2nc(NC3CCCNC3)c(-c3ccc4ccccc4n3)c(=O)[nH]2)C1
InChIInChI=1S/C23H28N6O2/c1-23(31)10-12-29(14-23)22-27-20(25-16-6-4-11-24-13-16)19(21(30)28-22)18-9-8-15-5-2-3-7-17(15)26-18/h2-3,5,7-9,16,24,31H,4,6,10-14H2,1H3,(H2,25,27,28,30)
InChIKeyPZJWLBBHAVSBAC-UHFFFAOYSA-N
XLogP2.11
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one (CID 136983861) is 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one is CC1(O)CCN(c2nc(NC3CCCNC3)c(-c3ccc4ccccc4n3)c(=O)[nH]2)C1.
What is the InChIKey of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The InChIKey is PZJWLBBHAVSBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(31)10-12-29(14-23)22-27-20(25-16-6-4-11-24-13-16)19(21(30)28-22)18-9-8-15-5-2-3-7-17(15)26-18/h2-3,5,7-9,16,24,31H,4,6,10-14H2,1H3,(H2,25,27,28,30).
What are the key properties of 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one has a molecular weight of 420.52 g/mol, XLogP of 2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136983861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).