(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C21H20ClN7O — CID 159009255

IUPAC(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3ccc(Cl)cn3)nc12
InChIInChI=1S/C21H20ClN7O/c1-12-14(7-20(30)26-12)6-15-10-25-29-19(24-9-13-2-3-13)8-18(28-21(15)29)27-17-5-4-16(22)11-23-17/h4-6,8,10-11,13,24H,1-3,7,9H2,(H,26,30)(H,23,27,28)/b14-6+
InChIKeyDBXRTIKOKAJYBN-MKMNVTDBSA-N
MW421.89 g/mol
LogP3.76
Rot. Bonds6

About (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159009255) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID159009255
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3ccc(Cl)cn3)nc12
InChIInChI=1S/C21H20ClN7O/c1-12-14(7-20(30)26-12)6-15-10-25-29-19(24-9-13-2-3-13)8-18(28-21(15)29)27-17-5-4-16(22)11-23-17/h4-6,8,10-11,13,24H,1-3,7,9H2,(H,26,30)(H,23,27,28)/b14-6+
InChIKeyDBXRTIKOKAJYBN-MKMNVTDBSA-N
XLogP3.76
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065644
3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065626
3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67051913
(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159114677
(4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157053881
1-[2-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetyl]cyclopropane-1-carbonitrile
CID 158651749
4-[[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzenesulfonamide
CID 157453060
(4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158715773
(4E)-4-[[7-(cyclopropylamino)-5-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158685212
(4E)-4-[[7-(cyclopropylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157466118
N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-4-carboxamide
CID 158429175
(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196580

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159009255) is (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(Nc3ccc(Cl)cn3)nc12.
What is the InChIKey of (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is DBXRTIKOKAJYBN-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-12-14(7-20(30)26-12)6-15-10-25-29-19(24-9-13-2-3-13)8-18(28-21(15)29)27-17-5-4-16(22)11-23-17/h4-6,8,10-11,13,24H,1-3,7,9H2,(H,26,30)(H,23,27,28)/b14-6+.
What are the key properties of (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 421.89 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159009255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).