1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium

C22H24ClN7NbO-2 — CID 171626913

IUPAC1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium
SMILESC=[Nb].[CH2-]CC(C[CH2-])n1cc(-c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)cn1
InChIInChI=1S/C21H22ClN7O.CH2.Nb/c1-3-16(4-2)29-13-14(9-25-29)20-18(22)12-24-21(27-20)26-15-8-17(11-23-10-15)28-7-5-6-19(28)30;;/h8-13,16H,1-7H2,(H,24,26,27);1H2;/q-2;;
InChIKeyCTSRRRMIUBYZIP-UHFFFAOYSA-N
MW530.84 g/mol
LogP4.21
Rot. Bonds7

About 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium

1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium (PubChem CID 171626913) has the molecular formula C22H24ClN7NbO-2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium.

Molecular Properties

Compound Name1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium
PubChem CID171626913
Molecular FormulaC22H24ClN7NbO-2
Molecular Weight530.84 g/mol
Exact Mass530.08
IUPAC Name1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium
SMILESC=[Nb].[CH2-]CC(C[CH2-])n1cc(-c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)cn1
InChIInChI=1S/C21H22ClN7O.CH2.Nb/c1-3-16(4-2)29-13-14(9-25-29)20-18(22)12-24-21(27-20)26-15-8-17(11-23-10-15)28-7-5-6-19(28)30;;/h8-13,16H,1-7H2,(H,24,26,27);1H2;/q-2;;
InChIKeyCTSRRRMIUBYZIP-UHFFFAOYSA-N
XLogP4.21
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
1-[5-[[5-chloro-4-(3-chlorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627031
1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626958
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627154
1-[5-[[5-chloro-4-(2,4-difluorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;ethane
CID 171626942
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627124
tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627474
1-[5-[[5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626848
(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one
CID 171627476
N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide
CID 171627358
1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one
CID 171627428

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium?
The IUPAC name of 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium (CID 171626913) is 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium.
What is the SMILES notation for 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium?
The canonical SMILES for 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium is C=[Nb].[CH2-]CC(C[CH2-])n1cc(-c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)cn1.
What is the InChIKey of 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium?
The InChIKey is CTSRRRMIUBYZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O.CH2.Nb/c1-3-16(4-2)29-13-14(9-25-29)20-18(22)12-24-21(27-20)26-15-8-17(11-23-10-15)28-7-5-6-19(28)30;;/h8-13,16H,1-7H2,(H,24,26,27);1H2;/q-2;;.
What are the key properties of 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium?
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium has a molecular weight of 530.84 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium is sourced from PubChem (CID 171626913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).