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

C29H36F2N6O — CID 139390156

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine
SMILESCCCc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H36F2N6O/c1-5-6-24-21(19-9-11-36(4)12-10-19)7-8-26(33-24)34-29-32-17-23(31)27(35-29)20-15-22(30)28-25(16-20)37(18(2)3)13-14-38-28/h7-8,15-19H,5-6,9-14H2,1-4H3,(H,32,33,34,35)
InChIKeyYSGSQQUJYWOWGW-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.93
Rot. Bonds7

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139390156) has the molecular formula C29H36F2N6O and a molecular weight of 522.64 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine
PubChem CID139390156
Molecular FormulaC29H36F2N6O
Molecular Weight522.64 g/mol
Exact Mass522.29
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine
SMILESCCCc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H36F2N6O/c1-5-6-24-21(19-9-11-36(4)12-10-19)7-8-26(33-24)34-29-32-17-23(31)27(35-29)20-15-22(30)28-25(16-20)37(18(2)3)13-14-38-28/h7-8,15-19H,5-6,9-14H2,1-4H3,(H,32,33,34,35)
InChIKeyYSGSQQUJYWOWGW-UHFFFAOYSA-N
XLogP5.93
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine (CID 139390156) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine is CCCc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is YSGSQQUJYWOWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O/c1-5-6-24-21(19-9-11-36(4)12-10-19)7-8-26(33-24)34-29-32-17-23(31)27(35-29)20-15-22(30)28-25(16-20)37(18(2)3)13-14-38-28/h7-8,15-19H,5-6,9-14H2,1-4H3,(H,32,33,34,35).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 522.64 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)-6-propyl-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139390156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).