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

C29H45N7O4 — CID 168910499

IUPACacetylene;(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
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(N/C=C(\N)C=O)cc(OC[C@@H]2CCCN2C)n1.CNC
InChIInChI=1S/C25H36N6O4.C2H7N.C2H2/c1-3-7-19(24(34)18-9-4-5-10-20(18)33)23(27)25-29-21(28-13-16(26)14-32)12-22(30-25)35-15-17-8-6-11-31(17)2;1-3-2;1-2/h12-14,17-18H,3-11,15,26-27H2,1-2H3,(H,28,29,30);3H,1-2H3;1-2H/b16-13-,23-19-;;/t17-,18-;;/m0../s1
InChIKeyLFCQBDBRNCYQCG-FVRLYTDTSA-N
MW555.72 g/mol
LogP2.24
Rot. Bonds11

About 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

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 (PubChem CID 168910499) has the molecular formula C29H45N7O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID168910499
Molecular FormulaC29H45N7O4
Molecular Weight555.72 g/mol
Exact Mass555.35
IUPAC Nameacetylene;(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
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(N/C=C(\N)C=O)cc(OC[C@@H]2CCCN2C)n1.CNC
InChIInChI=1S/C25H36N6O4.C2H7N.C2H2/c1-3-7-19(24(34)18-9-4-5-10-20(18)33)23(27)25-29-21(28-13-16(26)14-32)12-22(30-25)35-15-17-8-6-11-31(17)2;1-3-2;1-2/h12-14,17-18H,3-11,15,26-27H2,1-2H3,(H,28,29,30);3H,1-2H3;1-2H/b16-13-,23-19-;;/t17-,18-;;/m0../s1
InChIKeyLFCQBDBRNCYQCG-FVRLYTDTSA-N
XLogP2.24
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 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

(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
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
(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
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-[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
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704
[2-methyl-6-[(1-methylpiperidin-2-yl)methoxy]pyrimidin-4-yl]hydrazine
CID 80921266
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
(2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 172612456
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(N/C=C(\N)C=O)cc(OC[C@@H]2CCCN2C)n1.CNC.
What is the InChIKey of 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?
The InChIKey is LFCQBDBRNCYQCG-FVRLYTDTSA-N. The full InChI is InChI=1S/C25H36N6O4.C2H7N.C2H2/c1-3-7-19(24(34)18-9-4-5-10-20(18)33)23(27)25-29-21(28-13-16(26)14-32)12-22(30-25)35-15-17-8-6-11-31(17)2;1-3-2;1-2/h12-14,17-18H,3-11,15,26-27H2,1-2H3,(H,28,29,30);3H,1-2H3;1-2H/b16-13-,23-19-;;/t17-,18-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 555.72 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168910499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).