acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C28H41N5O3 — CID 168910578

IUPACacetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(C2CCNC2)n1
InChIInChI=1S/C26H39N5O3.C2H2/c1-3-7-20(25(33)19-9-4-5-10-22(19)32)24(27)26-29-21(17-11-12-28-15-17)14-23(30-26)34-16-18-8-6-13-31(18)2;1-2/h14,17-19,28H,3-13,15-16,27H2,1-2H3;1-2H/b24-20-;/t17?,18-,19-;/m0./s1
InChIKeyYFFVMKSLLDUDAP-ZYMUETGMSA-N
MW495.67 g/mol
LogP3.07
Rot. Bonds9

About acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168910578) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

Molecular Properties

Compound Nameacetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
PubChem CID168910578
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Nameacetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(C2CCNC2)n1
InChIInChI=1S/C26H39N5O3.C2H2/c1-3-7-20(25(33)19-9-4-5-10-22(19)32)24(27)26-29-21(17-11-12-28-15-17)14-23(30-26)34-16-18-8-6-13-31(18)2;1-2/h14,17-19,28H,3-13,15-16,27H2,1-2H3;1-2H/b24-20-;/t17?,18-,19-;/m0./s1
InChIKeyYFFVMKSLLDUDAP-ZYMUETGMSA-N
XLogP3.07
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168910578) is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
What is the SMILES notation for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The canonical SMILES for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is C#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(C2CCNC2)n1.
What is the InChIKey of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is YFFVMKSLLDUDAP-ZYMUETGMSA-N. The full InChI is InChI=1S/C26H39N5O3.C2H2/c1-3-7-20(25(33)19-9-4-5-10-22(19)32)24(27)26-29-21(17-11-12-28-15-17)14-23(30-26)34-16-18-8-6-13-31(18)2;1-2/h14,17-19,28H,3-13,15-16,27H2,1-2H3;1-2H/b24-20-;/t17?,18-,19-;/m0./s1.
What are the key properties of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 495.67 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168910578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).