acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol

C25H37ClN4O4 — CID 168910752

IUPACacetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol
SMILESC#C.CCC/C(C(=O)c1nc(Cl)cc(OCC2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O.CO
InChIInChI=1S/C22H31ClN4O3.C2H2.CH4O/c1-3-7-16(20(24)15-9-4-5-10-17(15)28)21(29)22-25-18(23)12-19(26-22)30-13-14-8-6-11-27(14)2;2*1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H;2H,1H3/b20-16-;;/t14?,15-;;/m0../s1
InChIKeyGYHKHVVVDNDMKK-UYEKMTKTSA-N
MW493.05 g/mol
LogP3.42
Rot. Bonds8

About acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol

acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol (PubChem CID 168910752) has the molecular formula C25H37ClN4O4 and a molecular weight of 493.05 g/mol. Its IUPAC name is acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol.

Molecular Properties

Compound Nameacetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol
PubChem CID168910752
Molecular FormulaC25H37ClN4O4
Molecular Weight493.05 g/mol
Exact Mass492.25
IUPAC Nameacetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol
SMILESC#C.CCC/C(C(=O)c1nc(Cl)cc(OCC2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O.CO
InChIInChI=1S/C22H31ClN4O3.C2H2.CH4O/c1-3-7-16(20(24)15-9-4-5-10-17(15)28)21(29)22-25-18(23)12-19(26-22)30-13-14-8-6-11-27(14)2;2*1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H;2H,1H3/b20-16-;;/t14?,15-;;/m0../s1
InChIKeyGYHKHVVVDNDMKK-UYEKMTKTSA-N
XLogP3.42
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 174073470
(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168910800
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704
acetylene;(Z)-2-amino-3-[[2-[(Z)-1-amino-2-[(1S)-2-oxocyclohexanecarbonyl]pent-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]amino]prop-2-enal;N-methylmethanamine
CID 168910499
methyl 4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carboxylate
CID 178104654
(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911049
2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one
CID 172612744
2-chloro-6-[(1-methylpiperidin-2-yl)methoxy]pyridine-4-carboxylic acid
CID 65472831
acetylene;(Z,4E)-2-amino-4-[2-[(Z,4S)-1-amino-3,5-dioxo-2,4-dipropylhept-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]iminobut-2-enamide;ethane;methanol
CID 168910897
(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168909606
(4S)-2-amino-4-[(Z)-1-amino-2-[9-(3-methoxycyclobutyl)-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxopurine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612641
4,6-dichloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 166870743

Frequently Asked Questions

What is the IUPAC name of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol?
The IUPAC name of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol (CID 168910752) is acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol.
What is the SMILES notation for acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol?
The canonical SMILES for acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol is C#C.CCC/C(C(=O)c1nc(Cl)cc(OCC2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O.CO.
What is the InChIKey of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol?
The InChIKey is GYHKHVVVDNDMKK-UYEKMTKTSA-N. The full InChI is InChI=1S/C22H31ClN4O3.C2H2.CH4O/c1-3-7-16(20(24)15-9-4-5-10-17(15)28)21(29)22-25-18(23)12-19(26-22)30-13-14-8-6-11-27(14)2;2*1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H;2H,1H3/b20-16-;;/t14?,15-;;/m0../s1.
What are the key properties of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol?
acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol has a molecular weight of 493.05 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one;methanol is sourced from PubChem (CID 168910752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).