N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C14H16N4 — CID 143080878

IUPACN-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C/C(C)=C\C=C(/C)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C14H16N4/c1-4-10(2)5-6-11(3)18-14-12-7-8-15-13(12)16-9-17-14/h4-9H,1H2,2-3H3,(H2,15,16,17,18)/b10-5-,11-6+
InChIKeyWPLBNOHLCYFTAP-JZKFVHIFSA-N
MW240.31 g/mol
LogP3.41
Rot. Bonds4

About N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 143080878) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID143080878
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC NameN-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C/C(C)=C\C=C(/C)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C14H16N4/c1-4-10(2)5-6-11(3)18-14-12-7-8-15-13(12)16-9-17-14/h4-9H,1H2,2-3H3,(H2,15,16,17,18)/b10-5-,11-6+
InChIKeyWPLBNOHLCYFTAP-JZKFVHIFSA-N
XLogP3.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 76848839
(2S,3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
CID 175668026
4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 145324859
(2S,3R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
CID 175667925
(2R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667937
4-(3-methylbut-1-en-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11644053
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876
1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
N',N'-dimethyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 76848852
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 143080878) is N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=C/C(C)=C\C=C(/C)Nc1ncnc2[nH]ccc12.
What is the InChIKey of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WPLBNOHLCYFTAP-JZKFVHIFSA-N. The full InChI is InChI=1S/C14H16N4/c1-4-10(2)5-6-11(3)18-14-12-7-8-15-13(12)16-9-17-14/h4-9H,1H2,2-3H3,(H2,15,16,17,18)/b10-5-,11-6+.
What are the key properties of N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 240.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 143080878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).