5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

C32H40F2N8O2 — CID 146327209

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CCOCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H40F2N8O2/c1-21(2)42-22(3)37-30-25(33)15-24(16-27(30)42)29-26(34)18-36-31(39-29)38-28-6-5-23(17-35-28)19-41-11-14-44-32(4,20-41)7-8-40-9-12-43-13-10-40/h5-6,15-18,21H,7-14,19-20H2,1-4H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeyRTMKZKHQFZDPPA-JGCGQSQUSA-N
MW606.72 g/mol
LogP5.11
Rot. Bonds9

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146327209) has the molecular formula C32H40F2N8O2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID146327209
Molecular FormulaC32H40F2N8O2
Molecular Weight606.72 g/mol
Exact Mass606.32
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CCOCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H40F2N8O2/c1-21(2)42-22(3)37-30-25(33)15-24(16-27(30)42)29-26(34)18-36-31(39-29)38-28-6-5-23(17-35-28)19-41-11-14-44-32(4,20-41)7-8-40-9-12-43-13-10-40/h5-6,15-18,21H,7-14,19-20H2,1-4H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeyRTMKZKHQFZDPPA-JGCGQSQUSA-N
XLogP5.11
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146327209) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CCOCC6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is RTMKZKHQFZDPPA-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40F2N8O2/c1-21(2)42-22(3)37-30-25(33)15-24(16-27(30)42)29-26(34)18-36-31(39-29)38-28-6-5-23(17-35-28)19-41-11-14-44-32(4,20-41)7-8-40-9-12-43-13-10-40/h5-6,15-18,21H,7-14,19-20H2,1-4H3,(H,35,36,38,39)/t32-/m1/s1.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 606.72 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146327209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).