4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine

C10H10Cl2N4 — CID 170488017

IUPAC4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine
SMILESNCCC=Cc1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C10H10Cl2N4/c11-8-7-6(3-1-2-4-13)5-14-9(7)16-10(12)15-8/h1,3,5H,2,4,13H2,(H,14,15,16)
InChIKeyXNXDKOMMUBGTTK-UHFFFAOYSA-N
MW257.12 g/mol
LogP2.63
Rot. Bonds3

About 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine

4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine (PubChem CID 170488017) has the molecular formula C10H10Cl2N4 and a molecular weight of 257.12 g/mol. Its IUPAC name is 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine
PubChem CID170488017
Molecular FormulaC10H10Cl2N4
Molecular Weight257.12 g/mol
Exact Mass256.03
IUPAC Name4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine
SMILESNCCC=Cc1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C10H10Cl2N4/c11-8-7-6(3-1-2-4-13)5-14-9(7)16-10(12)15-8/h1,3,5H,2,4,13H2,(H,14,15,16)
InChIKeyXNXDKOMMUBGTTK-UHFFFAOYSA-N
XLogP2.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enyl]carbamate
CID 169468629
2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-ol
CID 131502833
5-(3-aminoprop-1-enyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 169464554
5-(4-aminobut-1-enyl)-1H-pyrimidin-2-one
CID 170487921
5-(4-aminobut-1-enyl)-4-methylpyrimidin-2-amine
CID 170486747
2-(4-aminobut-1-enyl)-4-chloroaniline
CID 170486646
4-(6-chloro-3-pyridinyl)but-3-en-1-amine
CID 170486456
4-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 170486532
2,5-dichloro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 135374250
4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11506669
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-(4-fluorophenyl)but-3-en-1-amine
CID 56986139

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine?
The IUPAC name of 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine (CID 170488017) is 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine.
What is the SMILES notation for 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine?
The canonical SMILES for 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine is NCCC=Cc1c[nH]c2nc(Cl)nc(Cl)c12.
What is the InChIKey of 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine?
The InChIKey is XNXDKOMMUBGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4/c11-8-7-6(3-1-2-4-13)5-14-9(7)16-10(12)15-8/h1,3,5H,2,4,13H2,(H,14,15,16).
What are the key properties of 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine?
4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine has a molecular weight of 257.12 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-1-amine is sourced from PubChem (CID 170488017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).