N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide

C26H26F2N6O3 — CID 71247125

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H]4CCOC[C@H]4F)nc3c2)c2ccnn2C)cc1F
InChIInChI=1S/C26H26F2N6O3/c1-34-22(7-9-30-34)24(15-5-6-23(36-2)18(27)11-15)33-25(35)16-3-4-17-13-29-26(32-21(17)12-16)31-20-8-10-37-14-19(20)28/h3-7,9,11-13,19-20,24H,8,10,14H2,1-2H3,(H,33,35)(H,29,31,32)/t19-,20+,24+/m1/s1
InChIKeyXGVGQGFUQGCUNQ-NMMYMHLASA-N
MW508.53 g/mol
LogP3.57
Rot. Bonds7

About N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide

N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide (PubChem CID 71247125) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
PubChem CID71247125
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H]4CCOC[C@H]4F)nc3c2)c2ccnn2C)cc1F
InChIInChI=1S/C26H26F2N6O3/c1-34-22(7-9-30-34)24(15-5-6-23(36-2)18(27)11-15)33-25(35)16-3-4-17-13-29-26(32-21(17)12-16)31-20-8-10-37-14-19(20)28/h3-7,9,11-13,19-20,24H,8,10,14H2,1-2H3,(H,33,35)(H,29,31,32)/t19-,20+,24+/m1/s1
InChIKeyXGVGQGFUQGCUNQ-NMMYMHLASA-N
XLogP3.57
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide (CID 71247125) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H]4CCOC[C@H]4F)nc3c2)c2ccnn2C)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?
The InChIKey is XGVGQGFUQGCUNQ-NMMYMHLASA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-34-22(7-9-30-34)24(15-5-6-23(36-2)18(27)11-15)33-25(35)16-3-4-17-13-29-26(32-21(17)12-16)31-20-8-10-37-14-19(20)28/h3-7,9,11-13,19-20,24H,8,10,14H2,1-2H3,(H,33,35)(H,29,31,32)/t19-,20+,24+/m1/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).