methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C18H19ClFN7O2 — CID 175209873

IUPACmethyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)NC(C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(N)c2F)n1
InChIInChI=1S/C18H19ClFN7O2/c1-9(25-18(28)29-2)7-23-17-22-4-3-14(26-17)12-8-24-27-16(12)11-5-10(19)6-13(21)15(11)20/h3-6,8-9H,7,21H2,1-2H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyRRBHAYVWROIBGF-UHFFFAOYSA-N
MW419.85 g/mol
LogP3.06
Rot. Bonds6

About methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 175209873) has the molecular formula C18H19ClFN7O2 and a molecular weight of 419.85 g/mol. Its IUPAC name is methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID175209873
Molecular FormulaC18H19ClFN7O2
Molecular Weight419.85 g/mol
Exact Mass419.13
IUPAC Namemethyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)NC(C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(N)c2F)n1
InChIInChI=1S/C18H19ClFN7O2/c1-9(25-18(28)29-2)7-23-17-22-4-3-14(26-17)12-8-24-27-16(12)11-5-10(19)6-13(21)15(11)20/h3-6,8-9H,7,21H2,1-2H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyRRBHAYVWROIBGF-UHFFFAOYSA-N
XLogP3.06
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 175209873) is methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)NC(C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(N)c2F)n1.
What is the InChIKey of methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is RRBHAYVWROIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O2/c1-9(25-18(28)29-2)7-23-17-22-4-3-14(26-17)12-8-24-27-16(12)11-5-10(19)6-13(21)15(11)20/h3-6,8-9H,7,21H2,1-2H3,(H,24,27)(H,25,28)(H,22,23,26).
What are the key properties of methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 419.85 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[4-[5-(3-amino-5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 175209873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).