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

C16H23FN6O — CID 128974859

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine
SMILESCOc1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)n1
InChIInChI=1S/C16H23FN6O/c1-21(16-18-5-4-15(20-16)24-3)11-14-6-13(17)10-23(14)9-12-7-19-22(2)8-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyVGCSPAOUWIHYPA-KBPBESRZSA-N
MW334.40 g/mol
LogP1.27
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine (PubChem CID 128974859) has the molecular formula C16H23FN6O and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine
PubChem CID128974859
Molecular FormulaC16H23FN6O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine
SMILESCOc1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)n1
InChIInChI=1S/C16H23FN6O/c1-21(16-18-5-4-15(20-16)24-3)11-14-6-13(17)10-23(14)9-12-7-19-22(2)8-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyVGCSPAOUWIHYPA-KBPBESRZSA-N
XLogP1.27
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.27
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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine (CID 128974859) is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine is COc1ccnc(N(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)n1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
The InChIKey is VGCSPAOUWIHYPA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN6O/c1-21(16-18-5-4-15(20-16)24-3)11-14-6-13(17)10-23(14)9-12-7-19-22(2)8-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine?
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine has a molecular weight of 334.40 g/mol, XLogP of 1.27, 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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-methoxy-N-methylpyrimidin-2-amine is sourced from PubChem (CID 128974859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).