4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine

C21H21N7O2 — CID 52939335

IUPAC4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESCc1nc2ccc(Oc3nc(-c4ccncn4)ncc3NC[C@@H]3CCCN3)cc2o1
InChIInChI=1S/C21H21N7O2/c1-13-27-16-5-4-15(9-19(16)29-13)30-21-18(24-10-14-3-2-7-23-14)11-25-20(28-21)17-6-8-22-12-26-17/h4-6,8-9,11-12,14,23-24H,2-3,7,10H2,1H3/t14-/m0/s1
InChIKeyYMVQNIHBJNPJQF-AWEZNQCLSA-N
MW403.45 g/mol
LogP3.34
Rot. Bonds6

About 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine

4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (PubChem CID 52939335) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
PubChem CID52939335
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESCc1nc2ccc(Oc3nc(-c4ccncn4)ncc3NC[C@@H]3CCCN3)cc2o1
InChIInChI=1S/C21H21N7O2/c1-13-27-16-5-4-15(9-19(16)29-13)30-21-18(24-10-14-3-2-7-23-14)11-25-20(28-21)17-6-8-22-12-26-17/h4-6,8-9,11-12,14,23-24H,2-3,7,10H2,1H3/t14-/m0/s1
InChIKeyYMVQNIHBJNPJQF-AWEZNQCLSA-N
XLogP3.34
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938594
4-(4-methoxyphenoxy)-2-naphthalen-2-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52939968
4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58247390
4-(2-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938467
2-methyl-6-(piperidin-2-ylmethyl)-1,3-benzoxazole
CID 82495132
2-[4-(diethylaminooxy)phenoxy]-4-(4-methoxyphenoxy)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58243063
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208337
5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
CID 52939583
6-(azetidin-3-yloxy)-2-methyl-1,3-benzoxazole
CID 84672190
2,4-bis(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 66984484
5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920361
3-chloro-N-(pyrrolidin-2-ylmethyl)pyridin-4-amine
CID 79841307

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The IUPAC name of 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (CID 52939335) is 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The canonical SMILES for 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is Cc1nc2ccc(Oc3nc(-c4ccncn4)ncc3NC[C@@H]3CCCN3)cc2o1.
What is the InChIKey of 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The InChIKey is YMVQNIHBJNPJQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-27-16-5-4-15(9-19(16)29-13)30-21-18(24-10-14-3-2-7-23-14)11-25-20(28-21)17-6-8-22-12-26-17/h4-6,8-9,11-12,14,23-24H,2-3,7,10H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine has a molecular weight of 403.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-benzoxazol-6-yl)oxy]-2-pyrimidin-4-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 52939335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).