N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine

C22H29F2N5O2 — CID 165385619

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4(F)CCNCC4)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H29F2N5O2/c1-15-12-29(13-16(2)31-15)18-5-3-17(4-6-18)27-21-26-11-19(23)20(28-21)30-14-22(24)7-9-25-10-8-22/h3-6,11,15-16,25H,7-10,12-14H2,1-2H3,(H,26,27,28)/t15-,16+
InChIKeyUOUKVBTYQFHABW-IYBDPMFKSA-N
MW433.50 g/mol
LogP3.44
Rot. Bonds6

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine (PubChem CID 165385619) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine
PubChem CID165385619
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4(F)CCNCC4)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H29F2N5O2/c1-15-12-29(13-16(2)31-15)18-5-3-17(4-6-18)27-21-26-11-19(23)20(28-21)30-14-22(24)7-9-25-10-8-22/h3-6,11,15-16,25H,7-10,12-14H2,1-2H3,(H,26,27,28)/t15-,16+
InChIKeyUOUKVBTYQFHABW-IYBDPMFKSA-N
XLogP3.44
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine (CID 165385619) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine is C[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4(F)CCNCC4)n3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
The InChIKey is UOUKVBTYQFHABW-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-15-12-29(13-16(2)31-15)18-5-3-17(4-6-18)27-21-26-11-19(23)20(28-21)30-14-22(24)7-9-25-10-8-22/h3-6,11,15-16,25H,7-10,12-14H2,1-2H3,(H,26,27,28)/t15-,16+.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine has a molecular weight of 433.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 165385619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).