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

C24H33ClN4O3 — CID 168909631

IUPACacetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)c1nc(Cl)cc(OC[C@@H]2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O
InChIInChI=1S/C22H31ClN4O3.C2H2/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;1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H/b20-16-;/t14-,15-;/m0./s1
InChIKeyOMSKHEZDPIDUKV-HZXKYFFYSA-N
MW461.01 g/mol
LogP3.81
Rot. Bonds8

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

acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one (PubChem CID 168909631) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nameacetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
PubChem CID168909631
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Nameacetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)c1nc(Cl)cc(OC[C@@H]2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O
InChIInChI=1S/C22H31ClN4O3.C2H2/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;1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H/b20-16-;/t14-,15-;/m0./s1
InChIKeyOMSKHEZDPIDUKV-HZXKYFFYSA-N
XLogP3.81
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
The IUPAC name of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one (CID 168909631) is acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one.
What is the SMILES notation for acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
The canonical SMILES for acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one is C#C.CCC/C(C(=O)c1nc(Cl)cc(OC[C@@H]2CCCN2C)n1)=C(/N)[C@H]1CCCCC1=O.
What is the InChIKey of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
The InChIKey is OMSKHEZDPIDUKV-HZXKYFFYSA-N. The full InChI is InChI=1S/C22H31ClN4O3.C2H2/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;1-2/h12,14-15H,3-11,13,24H2,1-2H3;1-2H/b20-16-;/t14-,15-;/m0./s1.
What are the key properties of acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one?
acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one has a molecular weight of 461.01 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2R)-2-[(Z)-1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 168909631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).