4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one

C26H33N5O2 — CID 92637858

IUPAC4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1nc([C@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C26H33N5O2/c1-19-23(26(33)30-12-4-5-13-30)15-27-25(28-19)22-10-14-31(18-22)24(32)9-6-11-29-16-20-7-2-3-8-21(20)17-29/h2-3,7-8,15,22H,4-6,9-14,16-18H2,1H3/t22-/m0/s1
InChIKeyBWLHIDGEWANFCM-QFIPXVFZSA-N
MW447.58 g/mol
LogP3.13
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one

4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 92637858) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID92637858
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1nc([C@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C26H33N5O2/c1-19-23(26(33)30-12-4-5-13-30)15-27-25(28-19)22-10-14-31(18-22)24(32)9-6-11-29-16-20-7-2-3-8-21(20)17-29/h2-3,7-8,15,22H,4-6,9-14,16-18H2,1H3/t22-/m0/s1
InChIKeyBWLHIDGEWANFCM-QFIPXVFZSA-N
XLogP3.13
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637856
4-[(3S)-3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-4-oxobutanamide
CID 92639381
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015
[4-methyl-2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639352
[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110248102
[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248101
(4-benzylpiperazin-1-yl)-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 100752948
2-[4-(dimethylamino)phenyl]-1-[3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110088765
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
CID 99974370
N,N-diethyl-4-methyl-2-[1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 132779233
N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 129361147

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 92637858) is 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one is Cc1nc([C@H]2CCN(C(=O)CCCN3Cc4ccccc4C3)C2)ncc1C(=O)N1CCCC1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is BWLHIDGEWANFCM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-23(26(33)30-12-4-5-13-30)15-27-25(28-19)22-10-14-31(18-22)24(32)9-6-11-29-16-20-7-2-3-8-21(20)17-29/h2-3,7-8,15,22H,4-6,9-14,16-18H2,1H3/t22-/m0/s1.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 447.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92637858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).