2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine

C19H23ClFN5O — CID 170644513

IUPAC2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cn(C(F)NC2CCCCC2)c2c(NCc3ccco3)nc(Cl)nc12
InChIInChI=1S/C19H23ClFN5O/c1-12-11-26(19(21)23-13-6-3-2-4-7-13)16-15(12)24-18(20)25-17(16)22-10-14-8-5-9-27-14/h5,8-9,11,13,19,23H,2-4,6-7,10H2,1H3,(H,22,24,25)
InChIKeyURTUSVKQMUCNOK-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.95
Rot. Bonds6

About 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine

2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 170644513) has the molecular formula C19H23ClFN5O and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID170644513
Molecular FormulaC19H23ClFN5O
Molecular Weight391.88 g/mol
Exact Mass391.16
IUPAC Name2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cn(C(F)NC2CCCCC2)c2c(NCc3ccco3)nc(Cl)nc12
InChIInChI=1S/C19H23ClFN5O/c1-12-11-26(19(21)23-13-6-3-2-4-7-13)16-15(12)24-18(20)25-17(16)22-10-14-8-5-9-27-14/h5,8-9,11,13,19,23H,2-4,6-7,10H2,1H3,(H,22,24,25)
InChIKeyURTUSVKQMUCNOK-UHFFFAOYSA-N
XLogP4.95
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

cyclohexanamine;2,7-dichloro-5-(difluoromethyl)-N-(furan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 170644081
2-chloro-6-[(2S)-2-(cyclobutylamino)propyl]-N-(furan-2-ylmethyl)-7-methylsulfanylthieno[3,2-d]pyrimidin-4-amine
CID 175321789
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine;ethane
CID 170644127
2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine
CID 170644128
6-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114373
N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane
CID 170644877
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644955
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644582
CID 170644900
CID 170644900
6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
CID 170644551
6-[(2R)-2-amino-3,3-difluoropropyl]-2,7-dichloro-N-(furan-2-ylmethyl)furo[3,2-d]pyrimidin-4-amine
CID 177282069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 170644513) is 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cc1cn(C(F)NC2CCCCC2)c2c(NCc3ccco3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is URTUSVKQMUCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O/c1-12-11-26(19(21)23-13-6-3-2-4-7-13)16-15(12)24-18(20)25-17(16)22-10-14-8-5-9-27-14/h5,8-9,11,13,19,23H,2-4,6-7,10H2,1H3,(H,22,24,25).
What are the key properties of 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine?
2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 391.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170644513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).