N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C19H23ClFN7O2 — CID 118288724

IUPACN-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]ccc12
InChIInChI=1S/C19H23ClFN7O2/c1-2-30-18-12-3-5-22-17(12)25-19(26-18)24-14-7-23-28(16(14)20)15-4-6-27(8-13(15)21)11-9-29-10-11/h3,5,7,11,13,15H,2,4,6,8-10H2,1H3,(H2,22,24,25,26)/t13-,15+/m0/s1
InChIKeyYTEPHMOFURICDX-DZGCQCFKSA-N
MW435.89 g/mol
LogP2.93
Rot. Bonds6

About N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288724) has the molecular formula C19H23ClFN7O2 and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118288724
Molecular FormulaC19H23ClFN7O2
Molecular Weight435.89 g/mol
Exact Mass435.16
IUPAC NameN-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]ccc12
InChIInChI=1S/C19H23ClFN7O2/c1-2-30-18-12-3-5-22-17(12)25-19(26-18)24-14-7-23-28(16(14)20)15-4-6-27(8-13(15)21)11-9-29-10-11/h3,5,7,11,13,15H,2,4,6,8-10H2,1H3,(H2,22,24,25,26)/t13-,15+/m0/s1
InChIKeyYTEPHMOFURICDX-DZGCQCFKSA-N
XLogP2.93
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

Pf-06459988
CID 71535003
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
CID 71535296
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 89456980
1-[(3R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 89457109
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 89457151
CID 127030086
CID 127030086
US10961247, Ex. No. 149
CID 141724948
US11339167, Example 15
CID 142615167
US11339167, Example 17
CID 142615175
US11339167, Example 14
CID 142615180
US11339167, Example 16
CID 142615184
US11339167, Example 18
CID 142615192

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 118288724) is N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2[nH]ccc12.
What is the InChIKey of N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is YTEPHMOFURICDX-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H23ClFN7O2/c1-2-30-18-12-3-5-22-17(12)25-19(26-18)24-14-7-23-28(16(14)20)15-4-6-27(8-13(15)21)11-9-29-10-11/h3,5,7,11,13,15H,2,4,6,8-10H2,1H3,(H2,22,24,25,26)/t13-,15+/m0/s1.
What are the key properties of N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 435.89 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).