4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C24H31N7O2 — CID 175901632

IUPAC4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3nc(NC4CCCCC4O)c4c(C=O)c[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H31N7O2/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)26-24-28-22-21(16(15-32)14-25-22)23(29-24)27-19-4-2-3-5-20(19)33/h6-9,14-15,19-20,33H,2-5,10-13H2,1H3,(H3,25,26,27,28,29)
InChIKeyVVYWLKYTTXDQLT-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.98
Rot. Bonds6

About 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 175901632) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID175901632
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3nc(NC4CCCCC4O)c4c(C=O)c[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H31N7O2/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)26-24-28-22-21(16(15-32)14-25-22)23(29-24)27-19-4-2-3-5-20(19)33/h6-9,14-15,19-20,33H,2-5,10-13H2,1H3,(H3,25,26,27,28,29)
InChIKeyVVYWLKYTTXDQLT-UHFFFAOYSA-N
XLogP2.98
TPSA109.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
5-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpyrazine-2-carboxamide
CID 168769391
[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
CID 177107911
1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol
CID 151179692
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(2-oxaspiro[3.3]heptan-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 167514068
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
(4-fluorophenyl)-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxan-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 177107885
4-N-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-5-(3-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175393889
1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one
CID 175940105
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
CID 90466629
4-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 140608262

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 175901632) is 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CN1CCN(c2ccc(Nc3nc(NC4CCCCC4O)c4c(C=O)c[nH]c4n3)cc2)CC1.
What is the InChIKey of 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is VVYWLKYTTXDQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)26-24-28-22-21(16(15-32)14-25-22)23(29-24)27-19-4-2-3-5-20(19)33/h6-9,14-15,19-20,33H,2-5,10-13H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 449.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclohexyl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 175901632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).