1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone

C18H29N5O2 — CID 72849948

IUPAC1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
SMILESCc1nccc(N[C@H]2CN(C(=O)CN3CCOCC3)C[C@@H]2C(C)C)n1
InChIInChI=1S/C18H29N5O2/c1-13(2)15-10-23(18(24)12-22-6-8-25-9-7-22)11-16(15)21-17-4-5-19-14(3)20-17/h4-5,13,15-16H,6-12H2,1-3H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyAFEJQKAWLWGNKW-CVEARBPZSA-N
MW347.46 g/mol
LogP1.01
Rot. Bonds5

About 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone

1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 72849948) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID72849948
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
SMILESCc1nccc(N[C@H]2CN(C(=O)CN3CCOCC3)C[C@@H]2C(C)C)n1
InChIInChI=1S/C18H29N5O2/c1-13(2)15-10-23(18(24)12-22-6-8-25-9-7-22)11-16(15)21-17-4-5-19-14(3)20-17/h4-5,13,15-16H,6-12H2,1-3H3,(H,19,20,21)/t15-,16+/m1/s1
InChIKeyAFEJQKAWLWGNKW-CVEARBPZSA-N
XLogP1.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone (CID 72849948) is 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone is Cc1nccc(N[C@H]2CN(C(=O)CN3CCOCC3)C[C@@H]2C(C)C)n1.
What is the InChIKey of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is AFEJQKAWLWGNKW-CVEARBPZSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13(2)15-10-23(18(24)12-22-6-8-25-9-7-22)11-16(15)21-17-4-5-19-14(3)20-17/h4-5,13,15-16H,6-12H2,1-3H3,(H,19,20,21)/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone?
1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 347.46 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 72849948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).