[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C24H28N6O2 — CID 135921397

IUPAC[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2C[C@H](Nc3nc(-c4ccccc4O)nc4ccccc34)CN2)CC1
InChIInChI=1S/C24H28N6O2/c1-29-10-12-30(13-11-29)24(32)20-14-16(15-25-20)26-22-17-6-2-4-8-19(17)27-23(28-22)18-7-3-5-9-21(18)31/h2-9,16,20,25,31H,10-15H2,1H3,(H,26,27,28)/t16-,20+/m0/s1
InChIKeyLCYGZQSHLUQDKW-OXJNMPFZSA-N
MW432.53 g/mol
LogP1.92
Rot. Bonds4

About [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135921397) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135921397
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2C[C@H](Nc3nc(-c4ccccc4O)nc4ccccc34)CN2)CC1
InChIInChI=1S/C24H28N6O2/c1-29-10-12-30(13-11-29)24(32)20-14-16(15-25-20)26-22-17-6-2-4-8-19(17)27-23(28-22)18-7-3-5-9-21(18)31/h2-9,16,20,25,31H,10-15H2,1H3,(H,26,27,28)/t16-,20+/m0/s1
InChIKeyLCYGZQSHLUQDKW-OXJNMPFZSA-N
XLogP1.92
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 135921397) is [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2C[C@H](Nc3nc(-c4ccccc4O)nc4ccccc34)CN2)CC1.
What is the InChIKey of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LCYGZQSHLUQDKW-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-29-10-12-30(13-11-29)24(32)20-14-16(15-25-20)26-22-17-6-2-4-8-19(17)27-23(28-22)18-7-3-5-9-21(18)31/h2-9,16,20,25,31H,10-15H2,1H3,(H,26,27,28)/t16-,20+/m0/s1.
What are the key properties of [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 432.53 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135921397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).