N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C26H31F2N7O — CID 139390077

IUPACN-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H31F2N7O/c1-16(2)35-9-10-36-25-20(27)11-18(12-22(25)35)24-21(28)15-31-26(33-24)32-23-4-3-19(14-30-23)34-7-5-17(13-29)6-8-34/h3-4,11-12,14-17H,5-10,13,29H2,1-2H3,(H,30,31,32,33)
InChIKeyCAOFILCIPZJTLM-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.34
Rot. Bonds6

About N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139390077) has the molecular formula C26H31F2N7O and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139390077
Molecular FormulaC26H31F2N7O
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC NameN-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H31F2N7O/c1-16(2)35-9-10-36-25-20(27)11-18(12-22(25)35)24-21(28)15-31-26(33-24)32-23-4-3-19(14-30-23)34-7-5-17(13-29)6-8-34/h3-4,11-12,14-17H,5-10,13,29H2,1-2H3,(H,30,31,32,33)
InChIKeyCAOFILCIPZJTLM-UHFFFAOYSA-N
XLogP4.34
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139390077) is N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN)CC5)cn4)ncc3F)cc21.
What is the InChIKey of N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is CAOFILCIPZJTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O/c1-16(2)35-9-10-36-25-20(27)11-18(12-22(25)35)24-21(28)15-31-26(33-24)32-23-4-3-19(14-30-23)34-7-5-17(13-29)6-8-34/h3-4,11-12,14-17H,5-10,13,29H2,1-2H3,(H,30,31,32,33).
What are the key properties of N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 495.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(aminomethyl)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139390077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).