(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid

C18H16ClN5O3 — CID 70925924

IUPAC(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid
SMILESNCc1cccc(Cl)c1.O=C(O)c1occc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C11H8N4O3.C7H8ClN/c16-11(17)8-7(2-4-18-8)15-10-6-1-3-12-9(6)13-5-14-10;8-7-3-1-2-6(4-7)5-9/h1-5H,(H,16,17)(H2,12,13,14,15);1-4H,5,9H2
InChIKeyBDIQFTLWEPSUMH-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.79
Rot. Bonds4

About (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid

(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid (PubChem CID 70925924) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid
PubChem CID70925924
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid
SMILESNCc1cccc(Cl)c1.O=C(O)c1occc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C11H8N4O3.C7H8ClN/c16-11(17)8-7(2-4-18-8)15-10-6-1-3-12-9(6)13-5-14-10;8-7-3-1-2-6(4-7)5-9/h1-5H,(H,16,17)(H2,12,13,14,15);1-4H,5,9H2
InChIKeyBDIQFTLWEPSUMH-UHFFFAOYSA-N
XLogP3.79
TPSA130.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxamide
CID 66957439
N-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174669328
N-(4-phenylbutyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
CID 158201886
N-(5-chloro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69190382
4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141812
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 140987852
N-[[1-[(3-chlorophenyl)methyl]-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282872
4-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 74221294
magnesium;(3-chlorophenyl)methanamine;hydride
CID 174518906
3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 19146756

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid?
The IUPAC name of (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid (CID 70925924) is (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid.
What is the SMILES notation for (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid?
The canonical SMILES for (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid is NCc1cccc(Cl)c1.O=C(O)c1occc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid?
The InChIKey is BDIQFTLWEPSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3.C7H8ClN/c16-11(17)8-7(2-4-18-8)15-10-6-1-3-12-9(6)13-5-14-10;8-7-3-1-2-6(4-7)5-9/h1-5H,(H,16,17)(H2,12,13,14,15);1-4H,5,9H2.
What are the key properties of (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid?
(3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid has a molecular weight of 385.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methanamine;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)furan-2-carboxylic acid is sourced from PubChem (CID 70925924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).