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

C31H45FN8O — CID 155514147

IUPACN-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C31H45FN8O/c1-5-10-38(14-13-37-15-17-41-18-16-37)27-8-11-39(12-9-27)29-7-6-26(19-28(29)32)35-31-33-20-24(4)30(36-31)25-21-34-40(22-25)23(2)3/h6-7,19-23,27H,5,8-18H2,1-4H3,(H,33,35,36)
InChIKeyYLVBEHRJRGUPGH-UHFFFAOYSA-N
MW564.75 g/mol
LogP5.13
Rot. Bonds11

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

N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155514147) has the molecular formula C31H45FN8O and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155514147
Molecular FormulaC31H45FN8O
Molecular Weight564.75 g/mol
Exact Mass564.37
IUPAC NameN-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
InChIInChI=1S/C31H45FN8O/c1-5-10-38(14-13-37-15-17-41-18-16-37)27-8-11-39(12-9-27)29-7-6-26(19-28(29)32)35-31-33-20-24(4)30(36-31)25-21-34-40(22-25)23(2)3/h6-7,19-23,27H,5,8-18H2,1-4H3,(H,33,35,36)
InChIKeyYLVBEHRJRGUPGH-UHFFFAOYSA-N
XLogP5.13
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.13
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-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155514147) is N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is YLVBEHRJRGUPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN8O/c1-5-10-38(14-13-37-15-17-41-18-16-37)27-8-11-39(12-9-27)29-7-6-26(19-28(29)32)35-31-33-20-24(4)30(36-31)25-21-34-40(22-25)23(2)3/h6-7,19-23,27H,5,8-18H2,1-4H3,(H,33,35,36).
What are the key properties of N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 564.75 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155514147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).