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

C29H35F2N7O — CID 139389968

IUPACN-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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(CN5CCN(CC6CC6)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C29H35F2N7O/c1-19(2)38-11-12-39-28-23(30)13-22(14-25(28)38)27-24(31)16-33-29(35-27)34-26-6-5-21(15-32-26)18-37-9-7-36(8-10-37)17-20-3-4-20/h5-6,13-16,19-20H,3-4,7-12,17-18H2,1-2H3,(H,32,33,34,35)
InChIKeyVADHWSWHRRXKCV-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.70
Rot. Bonds8

About N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139389968) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139389968
Molecular FormulaC29H35F2N7O
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC NameN-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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(CN5CCN(CC6CC6)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C29H35F2N7O/c1-19(2)38-11-12-39-28-23(30)13-22(14-25(28)38)27-24(31)16-33-29(35-27)34-26-6-5-21(15-32-26)18-37-9-7-36(8-10-37)17-20-3-4-20/h5-6,13-16,19-20H,3-4,7-12,17-18H2,1-2H3,(H,32,33,34,35)
InChIKeyVADHWSWHRRXKCV-UHFFFAOYSA-N
XLogP4.70
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139389968) is N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-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(CN5CCN(CC6CC6)CC5)cn4)ncc3F)cc21.
What is the InChIKey of N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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 VADHWSWHRRXKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-19(2)38-11-12-39-28-23(30)13-22(14-25(28)38)27-24(31)16-33-29(35-27)34-26-6-5-21(15-32-26)18-37-9-7-36(8-10-37)17-20-3-4-20/h5-6,13-16,19-20H,3-4,7-12,17-18H2,1-2H3,(H,32,33,34,35).
What are the key properties of N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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-(cyclopropylmethyl)piperazin-1-yl]methyl]-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 535.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-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 139389968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).