N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C30H43FN8O — CID 155549310

IUPACN-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C30H43FN8O/c1-5-37(13-12-36-14-16-40-17-15-36)26-8-10-38(11-9-26)28-7-6-25(18-27(28)31)34-30-32-19-23(4)29(35-30)24-20-33-39(21-24)22(2)3/h6-7,18-22,26H,5,8-17H2,1-4H3,(H,32,34,35)
InChIKeyUCVRVHXLVGLYIV-UHFFFAOYSA-N
MW550.73 g/mol
LogP4.74
Rot. Bonds10

About N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155549310) has the molecular formula C30H43FN8O and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155549310
Molecular FormulaC30H43FN8O
Molecular Weight550.73 g/mol
Exact Mass550.35
IUPAC NameN-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C30H43FN8O/c1-5-37(13-12-36-14-16-40-17-15-36)26-8-10-38(11-9-26)28-7-6-25(18-27(28)31)34-30-32-19-23(4)29(35-30)24-20-33-39(21-24)22(2)3/h6-7,18-22,26H,5,8-17H2,1-4H3,(H,32,34,35)
InChIKeyUCVRVHXLVGLYIV-UHFFFAOYSA-N
XLogP4.74
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155549310) is N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is UCVRVHXLVGLYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN8O/c1-5-37(13-12-36-14-16-40-17-15-36)26-8-10-38(11-9-26)28-7-6-25(18-27(28)31)34-30-32-19-23(4)29(35-30)24-20-33-39(21-24)22(2)3/h6-7,18-22,26H,5,8-17H2,1-4H3,(H,32,34,35).
What are the key properties of N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 550.73 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155549310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).