cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine

C21H21FN6 — CID 118274748

IUPACcis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1ncc2cncc(-c3c[nH]c4ccc(F)cc34)c2n1
InChIInChI=1S/C21H21FN6/c22-13-5-6-18-14(7-13)15(11-25-18)16-10-24-8-12-9-26-21(28-20(12)16)27-19-4-2-1-3-17(19)23/h5-11,17,19,25H,1-4,23H2,(H,26,27,28)/t17-,19+/m1/s1
InChIKeyCLTTXLPDXCSNBH-MJGOQNOKSA-N
MW376.44 g/mol
LogP3.99
Rot. Bonds3

About cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine (PubChem CID 118274748) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
PubChem CID118274748
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Namecis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1ncc2cncc(-c3c[nH]c4ccc(F)cc34)c2n1
InChIInChI=1S/C21H21FN6/c22-13-5-6-18-14(7-13)15(11-25-18)16-10-24-8-12-9-26-21(28-20(12)16)27-19-4-2-1-3-17(19)23/h5-11,17,19,25H,1-4,23H2,(H,26,27,28)/t17-,19+/m1/s1
InChIKeyCLTTXLPDXCSNBH-MJGOQNOKSA-N
XLogP3.99
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine (CID 118274748) is cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@@H]1Nc1ncc2cncc(-c3c[nH]c4ccc(F)cc34)c2n1.
What is the InChIKey of cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?
The InChIKey is CLTTXLPDXCSNBH-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H21FN6/c22-13-5-6-18-14(7-13)15(11-25-18)16-10-24-8-12-9-26-21(28-20(12)16)27-19-4-2-1-3-17(19)23/h5-11,17,19,25H,1-4,23H2,(H,26,27,28)/t17-,19+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine has a molecular weight of 376.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 118274748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).