Vustanaciclib

C26H30N8O — CID 155282305

IUPAC(4S)-4-(dimethylamino)-1-[6-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
SMILESCC(C)C1=C2C=C(C=CN2N=C1)C3=NC(=NC=C3)NC4=NC=C(C=C4)N5CC[C@@H](CC5=O)N(C)C
InChIInChI=1S/C26H30N8O/c1-17(2)21-16-29-34-12-8-18(13-23(21)34)22-7-10-27-26(30-22)31-24-6-5-20(15-28-24)33-11-9-19(32(3)4)14-25(33)35/h5-8,10,12-13,15-17,19H,9,11,14H2,1-4H3,(H,27,28,30,31)/t19-/m0/s1
InChIKeyQZJWVFBTMGPBPY-IBGZPJMESA-N
MW470.60 g/mol
LogP2.80
Rot. Bonds6

About Vustanaciclib

Vustanaciclib (PubChem CID 155282305) has the molecular formula C26H30N8O and a molecular weight of 470.60 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-1-[6-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one.

Molecular Properties

Compound NameVustanaciclib
PubChem CID155282305
Molecular FormulaC26H30N8O
Molecular Weight470.60 g/mol
Exact Mass470.25
IUPAC Name(4S)-4-(dimethylamino)-1-[6-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
SMILESCC(C)C1=C2C=C(C=CN2N=C1)C3=NC(=NC=C3)NC4=NC=C(C=C4)N5CC[C@@H](CC5=O)N(C)C
InChIInChI=1S/C26H30N8O/c1-17(2)21-16-29-34-12-8-18(13-23(21)34)22-7-10-27-26(30-22)31-24-6-5-20(15-28-24)33-11-9-19(32(3)4)14-25(33)35/h5-8,10,12-13,15-17,19H,9,11,14H2,1-4H3,(H,27,28,30,31)/t19-/m0/s1
InChIKeyQZJWVFBTMGPBPY-IBGZPJMESA-N
XLogP2.80
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity719

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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1H-Pyrrolo(3,2-c)pyridine-1-acetamide, 4-(2-methyl-4-pyridinyl)-N-(5-(2-pyrazinyl)-2-pyridinyl)-
CID 121280694
1-{6-[(3r)-4,4-Difluoropiperidin-3-Yl]pyridin-2-Yl}-6-(6-Methylpyrazin-2-Yl)-1h-Pyrazolo[4,3-C]pyridine
CID 89914568
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
Jqez5
CID 121322599
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
CID 133107906
N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-3-carboxamide
CID 11496164
1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888597
1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-4-carboxamide
CID 46888708

Frequently Asked Questions

What is the IUPAC name of Vustanaciclib?
The IUPAC name of Vustanaciclib (CID 155282305) is (4S)-4-(dimethylamino)-1-[6-[[4-(3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one.
What is the SMILES notation for Vustanaciclib?
The canonical SMILES for Vustanaciclib is CC(C)C1=C2C=C(C=CN2N=C1)C3=NC(=NC=C3)NC4=NC=C(C=C4)N5CC[C@@H](CC5=O)N(C)C.
What is the InChIKey of Vustanaciclib?
The InChIKey is QZJWVFBTMGPBPY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N8O/c1-17(2)21-16-29-34-12-8-18(13-23(21)34)22-7-10-27-26(30-22)31-24-6-5-20(15-28-24)33-11-9-19(32(3)4)14-25(33)35/h5-8,10,12-13,15-17,19H,9,11,14H2,1-4H3,(H,27,28,30,31)/t19-/m0/s1.
What are the key properties of Vustanaciclib?
Vustanaciclib has a molecular weight of 470.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Vustanaciclib is sourced from PubChem (CID 155282305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).