2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide

C27H34F3N5O4 — CID 138750519

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide
SMILESC=C(CCN1CCOCC1)NC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C27H34F3N5O4/c1-16(7-8-35-9-11-37-12-10-35)31-22(36)15-21-23(27-38-13-14-39-27)26(34-18(3)33-21)32-17(2)19-5-4-6-20(24(19)28)25(29)30/h4-6,17,25,27H,1,7-15H2,2-3H3,(H,31,36)(H,32,33,34)/t17-/m1/s1
InChIKeyLMMIOYFKJNMONT-QGZVFWFLSA-N
MW549.59 g/mol
LogP3.97
Rot. Bonds11

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide (PubChem CID 138750519) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide
PubChem CID138750519
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide
SMILESC=C(CCN1CCOCC1)NC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C27H34F3N5O4/c1-16(7-8-35-9-11-37-12-10-35)31-22(36)15-21-23(27-38-13-14-39-27)26(34-18(3)33-21)32-17(2)19-5-4-6-20(24(19)28)25(29)30/h4-6,17,25,27H,1,7-15H2,2-3H3,(H,31,36)(H,32,33,34)/t17-/m1/s1
InChIKeyLMMIOYFKJNMONT-QGZVFWFLSA-N
XLogP3.97
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide (CID 138750519) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide is C=C(CCN1CCOCC1)NC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide?
The InChIKey is LMMIOYFKJNMONT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-16(7-8-35-9-11-37-12-10-35)31-22(36)15-21-23(27-38-13-14-39-27)26(34-18(3)33-21)32-17(2)19-5-4-6-20(24(19)28)25(29)30/h4-6,17,25,27H,1,7-15H2,2-3H3,(H,31,36)(H,32,33,34)/t17-/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide has a molecular weight of 549.59 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(4-morpholin-4-ylbut-1-en-2-yl)acetamide is sourced from PubChem (CID 138750519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).