[(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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Related Compounds

CID 915456
CID 915456
CID 135566381
CID 135566381
CID 781262
CID 781262
CID 2929712
CID 2929712
CID 2884035
CID 2884035
CID 710985
CID 710985
CID 135921309
CID 135921309
CID 135921336
CID 135921336
CID 135921361
CID 135921361
CID 135921380
CID 135921380
CID 135921414
CID 135921414
CID 135921415
CID 135921415

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).