N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine

C16H21FN6O — CID 128970805

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine
SMILESCOc1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1
InChIInChI=1S/C16H21FN6O/c1-22(16-20-4-3-15(21-16)24-2)10-14-5-13(17)9-23(14)8-12-6-18-11-19-7-12/h3-4,6-7,11,13-14H,5,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCMNFILACUSMFAP-KBPBESRZSA-N
MW332.38 g/mol
LogP1.32
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine (PubChem CID 128970805) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine
PubChem CID128970805
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine
SMILESCOc1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1
InChIInChI=1S/C16H21FN6O/c1-22(16-20-4-3-15(21-16)24-2)10-14-5-13(17)9-23(14)8-12-6-18-11-19-7-12/h3-4,6-7,11,13-14H,5,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCMNFILACUSMFAP-KBPBESRZSA-N
XLogP1.32
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine (CID 128970805) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine is COc1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
The InChIKey is CMNFILACUSMFAP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-22(16-20-4-3-15(21-16)24-2)10-14-5-13(17)9-23(14)8-12-6-18-11-19-7-12/h3-4,6-7,11,13-14H,5,8-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine has a molecular weight of 332.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine is sourced from PubChem (CID 128970805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).