3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

C26H28ClN7O3 — CID 137158909

IUPAC3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc23)c(O)[nH]1
InChIInChI=1S/C26H28ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11-15,18,29,32,35-36H,1-4,7-10H2/b17-11?,30-23+
InChIKeyWAJQYFPOXOZYMN-MPLUYKLOSA-N
MW522.01 g/mol
LogP2.95
Rot. Bonds8

About 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137158909) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137158909
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc23)c(O)[nH]1
InChIInChI=1S/C26H28ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11-15,18,29,32,35-36H,1-4,7-10H2/b17-11?,30-23+
InChIKeyWAJQYFPOXOZYMN-MPLUYKLOSA-N
XLogP2.95
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol with MolForge

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Related Compounds

4-[(E)-[5-(3-chloro-4-methoxyanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303228
3-[[7-cyclopropylimino-5-(thiophen-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137018899
3-[[4-cyclopropylimino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137131801
3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylimino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137130115
4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 137317523
4-[(E)-[7-cyclopropylimino-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137292508
4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate
CID 159200900
5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one
CID 137092746
5-chloro-6-[[7-cyclopropylimino-3-[(4-hydroxy-3-methyl-2-oxo-1H-imidazol-5-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-3-carbonitrile
CID 137078172
3-[[4-cyclopropylimino-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137101539
2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
CID 168544057
4-[[7-cyclopropylimino-5-[[2-(1H-pyrazol-4-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173491892

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137158909) is 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3/c(=N/C4CC4)cc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is WAJQYFPOXOZYMN-MPLUYKLOSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11-15,18,29,32,35-36H,1-4,7-10H2/b17-11?,30-23+.
What are the key properties of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 522.01 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).