(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide

C29H32N6O — CID 145287763

IUPAC(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide
SMILESC/C=N/C(C#Cc1ccc(Nc2ncc(C3=CCCCC3)c(N)n2)cc1)=C\C(=C/C)C(=O)NC1CC1
InChIInChI=1S/C29H32N6O/c1-3-21(28(36)33-23-16-17-23)18-25(31-4-2)15-12-20-10-13-24(14-11-20)34-29-32-19-26(27(30)35-29)22-8-6-5-7-9-22/h3-4,8,10-11,13-14,18-19,23H,5-7,9,16-17H2,1-2H3,(H,33,36)(H3,30,32,34,35)/b21-3+,25-18-,31-4+
InChIKeyRNXVPZXGOJZJLQ-NQDOPORHSA-N
MW480.62 g/mol
LogP5.31
Rot. Bonds7

About (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide

(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide (PubChem CID 145287763) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide.

Molecular Properties

Compound Name(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide
PubChem CID145287763
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide
SMILESC/C=N/C(C#Cc1ccc(Nc2ncc(C3=CCCCC3)c(N)n2)cc1)=C\C(=C/C)C(=O)NC1CC1
InChIInChI=1S/C29H32N6O/c1-3-21(28(36)33-23-16-17-23)18-25(31-4-2)15-12-20-10-13-24(14-11-20)34-29-32-19-26(27(30)35-29)22-8-6-5-7-9-22/h3-4,8,10-11,13-14,18-19,23H,5-7,9,16-17H2,1-2H3,(H,33,36)(H3,30,32,34,35)/b21-3+,25-18-,31-4+
InChIKeyRNXVPZXGOJZJLQ-NQDOPORHSA-N
XLogP5.31
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide with MolForge

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Related Compounds

2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
CID 145287713
2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide
CID 145287988
2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane
CID 145287769
2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide
CID 145287770
2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]pyridine-4-carbaldehyde
CID 145287898
2-N-[4-[2-(4-chloro-2-pyridinyl)ethynyl]phenyl]-5-pyridin-2-ylpyrimidine-2,4-diamine;cyclohexane
CID 145287666
2-(4-cyanoanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250453
N-cycloheptyl-2-(4-ethylanilino)pyrimidine-5-carboxamide
CID 109263102
N-[2-[2-[4-[(4-amino-5-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]ethynyl]-4-pyridinyl]formamide
CID 145287931
4-(cyclopropylamino)-2-[4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)anilino]pyrimidine-5-carboxamide
CID 163617190
2-cyclopropyl-1-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]ethanone
CID 158027369
4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine
CID 163280605

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide?
The IUPAC name of (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide (CID 145287763) is (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide.
What is the SMILES notation for (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide?
The canonical SMILES for (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide is C/C=N/C(C#Cc1ccc(Nc2ncc(C3=CCCCC3)c(N)n2)cc1)=C\C(=C/C)C(=O)NC1CC1.
What is the InChIKey of (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide?
The InChIKey is RNXVPZXGOJZJLQ-NQDOPORHSA-N. The full InChI is InChI=1S/C29H32N6O/c1-3-21(28(36)33-23-16-17-23)18-25(31-4-2)15-12-20-10-13-24(14-11-20)34-29-32-19-26(27(30)35-29)22-8-6-5-7-9-22/h3-4,8,10-11,13-14,18-19,23H,5-7,9,16-17H2,1-2H3,(H,33,36)(H3,30,32,34,35)/b21-3+,25-18-,31-4+.
What are the key properties of (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide?
(Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide has a molecular weight of 480.62 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-6-[4-[[4-amino-5-(cyclohexen-1-yl)pyrimidin-2-yl]amino]phenyl]-N-cyclopropyl-2-ethylidene-4-(ethylideneamino)hex-3-en-5-ynamide is sourced from PubChem (CID 145287763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).