cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine

C17H18ClFN6 — CID 67285707

IUPACcis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C17H18ClFN6/c18-9-4-12-13(7-22-15(12)21-6-9)16-23-8-14(19)17(25-16)24-11-3-1-2-10(20)5-11/h4,6-8,10-11H,1-3,5,20H2,(H,21,22)(H,23,24,25)/t10-,11+/m0/s1
InChIKeyIZVXIGCKUGQCNM-WDEREUQCSA-N
MW360.82 g/mol
LogP3.49
Rot. Bonds3

About cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 67285707) has the molecular formula C17H18ClFN6 and a molecular weight of 360.82 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID67285707
Molecular FormulaC17H18ClFN6
Molecular Weight360.82 g/mol
Exact Mass360.13
IUPAC Namecis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C17H18ClFN6/c18-9-4-12-13(7-22-15(12)21-6-9)16-23-8-14(19)17(25-16)24-11-3-1-2-10(20)5-11/h4,6-8,10-11H,1-3,5,20H2,(H,21,22)(H,23,24,25)/t10-,11+/m0/s1
InChIKeyIZVXIGCKUGQCNM-WDEREUQCSA-N
XLogP3.49
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (CID 67285707) is cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is IZVXIGCKUGQCNM-WDEREUQCSA-N. The full InChI is InChI=1S/C17H18ClFN6/c18-9-4-12-13(7-22-15(12)21-6-9)16-23-8-14(19)17(25-16)24-11-3-1-2-10(20)5-11/h4,6-8,10-11H,1-3,5,20H2,(H,21,22)(H,23,24,25)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 360.82 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 67285707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).