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

C22H27N6OP — CID 137296206

IUPAC2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCC(P)C2)nc(NC2CCCNC2)c1-c1ccc2ccccc2n1
InChIInChI=1S/C22H27N6OP/c29-21-19(18-8-7-14-4-1-2-6-17(14)25-18)20(24-15-5-3-10-23-12-15)26-22(27-21)28-11-9-16(30)13-28/h1-2,4,6-8,15-16,23H,3,5,9-13,30H2,(H2,24,26,27,29)
InChIKeyHFMOAVCZVDGAJP-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.60
Rot. Bonds4

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

2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one (PubChem CID 137296206) has the molecular formula C22H27N6OP and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
PubChem CID137296206
Molecular FormulaC22H27N6OP
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCC(P)C2)nc(NC2CCCNC2)c1-c1ccc2ccccc2n1
InChIInChI=1S/C22H27N6OP/c29-21-19(18-8-7-14-4-1-2-6-17(14)25-18)20(24-15-5-3-10-23-12-15)26-22(27-21)28-11-9-16(30)13-28/h1-2,4,6-8,15-16,23H,3,5,9-13,30H2,(H2,24,26,27,29)
InChIKeyHFMOAVCZVDGAJP-UHFFFAOYSA-N
XLogP2.60
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508716
2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983824
2-(3-methoxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508862
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983861
2-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136984169
2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136504478
4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136932638
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509

Frequently Asked Questions

What is the IUPAC name of 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one (CID 137296206) is 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one is O=c1[nH]c(N2CCC(P)C2)nc(NC2CCCNC2)c1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
The InChIKey is HFMOAVCZVDGAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N6OP/c29-21-19(18-8-7-14-4-1-2-6-17(14)25-18)20(24-15-5-3-10-23-12-15)26-22(27-21)28-11-9-16(30)13-28/h1-2,4,6-8,15-16,23H,3,5,9-13,30H2,(H2,24,26,27,29).
What are the key properties of 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one?
2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one has a molecular weight of 422.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137296206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).