amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol

C18H21ClFN7O — CID 126686607

IUPACamino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol
SMILESNC(O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC1
InChIInChI=1S/C18H21ClFN7O/c19-10-6-12-13(8-23-15(12)22-7-10)16-24-9-14(20)17(26-16)25-11-2-1-4-27(5-3-11)18(21)28/h6-9,11,18,28H,1-5,21H2,(H,22,23)(H,24,25,26)
InChIKeyANMIAVXHGSPTHQ-UHFFFAOYSA-N
MW405.87 g/mol
LogP2.31
Rot. Bonds4

About amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol

amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol (PubChem CID 126686607) has the molecular formula C18H21ClFN7O and a molecular weight of 405.87 g/mol. Its IUPAC name is amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol.

Molecular Properties

Compound Nameamino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol
PubChem CID126686607
Molecular FormulaC18H21ClFN7O
Molecular Weight405.87 g/mol
Exact Mass405.15
IUPAC Nameamino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol
SMILESNC(O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC1
InChIInChI=1S/C18H21ClFN7O/c19-10-6-12-13(8-23-15(12)22-7-10)16-24-9-14(20)17(26-16)25-11-2-1-4-27(5-3-11)18(21)28/h6-9,11,18,28H,1-5,21H2,(H,22,23)(H,24,25,26)
InChIKeyANMIAVXHGSPTHQ-UHFFFAOYSA-N
XLogP2.31
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol?
The IUPAC name of amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol (CID 126686607) is amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol.
What is the SMILES notation for amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol?
The canonical SMILES for amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol is NC(O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CC1.
What is the InChIKey of amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol?
The InChIKey is ANMIAVXHGSPTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN7O/c19-10-6-12-13(8-23-15(12)22-7-10)16-24-9-14(20)17(26-16)25-11-2-1-4-27(5-3-11)18(21)28/h6-9,11,18,28H,1-5,21H2,(H,22,23)(H,24,25,26).
What are the key properties of amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol?
amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol has a molecular weight of 405.87 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol is sourced from PubChem (CID 126686607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).