ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine

C25H32N4O — CID 144531630

IUPACethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESC#CCOc1ccc(CN2CCC(/C(C)=C3/NC=Nc4[nH]ccc43)CC2)cc1.CC
InChIInChI=1S/C23H26N4O.C2H6/c1-3-14-28-20-6-4-18(5-7-20)15-27-12-9-19(10-13-27)17(2)22-21-8-11-24-23(21)26-16-25-22;1-2/h1,4-8,11,16,19,24H,9-10,12-15H2,2H3,(H,25,26);1-2H3/b22-17+;
InChIKeyHKHPBGGFPDAVOV-GDHRODDYSA-N
MW404.56 g/mol
LogP4.96
Rot. Bonds5

About ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine

ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 144531630) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Nameethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID144531630
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Nameethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESC#CCOc1ccc(CN2CCC(/C(C)=C3/NC=Nc4[nH]ccc43)CC2)cc1.CC
InChIInChI=1S/C23H26N4O.C2H6/c1-3-14-28-20-6-4-18(5-7-20)15-27-12-9-19(10-13-27)17(2)22-21-8-11-24-23(21)26-16-25-22;1-2/h1,4-8,11,16,19,24H,9-10,12-15H2,2H3,(H,25,26);1-2H3/b22-17+;
InChIKeyHKHPBGGFPDAVOV-GDHRODDYSA-N
XLogP4.96
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanamine
CID 144531911
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
2-[di(ethyl)amino]-4-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one;uranium(2+)
CID 159853877
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
4-hydroxybenzaldehyde;4-[(4-prop-2-ynoxyphenyl)methyl]morpholine
CID 159794088
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-ethoxyphenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
CID 163328544
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 123195161
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 90383481

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine (CID 144531630) is ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine is C#CCOc1ccc(CN2CCC(/C(C)=C3/NC=Nc4[nH]ccc43)CC2)cc1.CC.
What is the InChIKey of ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is HKHPBGGFPDAVOV-GDHRODDYSA-N. The full InChI is InChI=1S/C23H26N4O.C2H6/c1-3-14-28-20-6-4-18(5-7-20)15-27-12-9-19(10-13-27)17(2)22-21-8-11-24-23(21)26-16-25-22;1-2/h1,4-8,11,16,19,24H,9-10,12-15H2,2H3,(H,25,26);1-2H3/b22-17+;.
What are the key properties of ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?
ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 404.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 144531630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).