N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide

C14H17IN6O — CID 118494379

IUPACN-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Cn2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C14H17IN6O/c1-2-10(22)19-9-4-3-8(5-9)6-21-14-11(12(15)20-21)13(16)17-7-18-14/h2,7-9H,1,3-6H2,(H,19,22)(H2,16,17,18)
InChIKeyWWILDIFIHVOAGC-UHFFFAOYSA-N
MW412.24 g/mol
LogP1.48
Rot. Bonds4

About N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide

N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide (PubChem CID 118494379) has the molecular formula C14H17IN6O and a molecular weight of 412.24 g/mol. Its IUPAC name is N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide
PubChem CID118494379
Molecular FormulaC14H17IN6O
Molecular Weight412.24 g/mol
Exact Mass412.05
IUPAC NameN-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Cn2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C14H17IN6O/c1-2-10(22)19-9-4-3-8(5-9)6-21-14-11(12(15)20-21)13(16)17-7-18-14/h2,7-9H,1,3-6H2,(H,19,22)(H2,16,17,18)
InChIKeyWWILDIFIHVOAGC-UHFFFAOYSA-N
XLogP1.48
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118519689
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
N-[3-(aminomethyl)cyclopentyl]prop-2-enamide
CID 131166131
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
CID 154996492
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide
CID 121471958

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide?
The IUPAC name of N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide (CID 118494379) is N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide?
The canonical SMILES for N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide is C=CC(=O)NC1CCC(Cn2nc(I)c3c(N)ncnc32)C1.
What is the InChIKey of N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide?
The InChIKey is WWILDIFIHVOAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN6O/c1-2-10(22)19-9-4-3-8(5-9)6-21-14-11(12(15)20-21)13(16)17-7-18-14/h2,7-9H,1,3-6H2,(H,19,22)(H2,16,17,18).
What are the key properties of N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide?
N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide has a molecular weight of 412.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 118494379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).