(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate

C22H29FN6O2 — CID 46871287

IUPAC(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCN[C@@H]1CCN(c2cc(C3CCN(C(=O)OCc4ccccc4F)CC3)nc(N)n2)C1
InChIInChI=1S/C22H29FN6O2/c1-25-17-8-11-29(13-17)20-12-19(26-21(24)27-20)15-6-9-28(10-7-15)22(30)31-14-16-4-2-3-5-18(16)23/h2-5,12,15,17,25H,6-11,13-14H2,1H3,(H2,24,26,27)/t17-/m1/s1
InChIKeyOGDWQAOFAVMVQV-QGZVFWFLSA-N
MW428.51 g/mol
LogP2.51
Rot. Bonds5

About (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate

(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 46871287) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID46871287
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCN[C@@H]1CCN(c2cc(C3CCN(C(=O)OCc4ccccc4F)CC3)nc(N)n2)C1
InChIInChI=1S/C22H29FN6O2/c1-25-17-8-11-29(13-17)20-12-19(26-21(24)27-20)15-6-9-28(10-7-15)22(30)31-14-16-4-2-3-5-18(16)23/h2-5,12,15,17,25H,6-11,13-14H2,1H3,(H2,24,26,27)/t17-/m1/s1
InChIKeyOGDWQAOFAVMVQV-QGZVFWFLSA-N
XLogP2.51
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-acetamidophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 46871288
butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 46871205
4-cyclopentyl-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623888
3-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]phenol
CID 11176891
methyl 4-[[2-(2-fluorophenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821770
ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531509
4-N-(cyclopropylmethyl)-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
CID 91003699
2-(2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260723
4-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
CID 97282747
4-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
CID 97282748
4-[3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-ylpyrimidin-2-amine
CID 71427413
2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile
CID 23069241

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 46871287) is (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate is CN[C@@H]1CCN(c2cc(C3CCN(C(=O)OCc4ccccc4F)CC3)nc(N)n2)C1.
What is the InChIKey of (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is OGDWQAOFAVMVQV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-25-17-8-11-29(13-17)20-12-19(26-21(24)27-20)15-6-9-28(10-7-15)22(30)31-14-16-4-2-3-5-18(16)23/h2-5,12,15,17,25H,6-11,13-14H2,1H3,(H2,24,26,27)/t17-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate?
(2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46871287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).