(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol

C24H29N5O2 — CID 137371833

IUPAC(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol
SMILESCNCCC(Oc1ccc(-c2ccnc(N[C@H]3CNC[C@@H]3O)n2)cc1)c1ccccc1
InChIInChI=1S/C24H29N5O2/c1-25-13-12-23(18-5-3-2-4-6-18)31-19-9-7-17(8-10-19)20-11-14-27-24(28-20)29-21-15-26-16-22(21)30/h2-11,14,21-23,25-26,30H,12-13,15-16H2,1H3,(H,27,28,29)/t21-,22-,23?/m0/s1
InChIKeyVEADVCDAXITTAG-OJSMNCEXSA-N
MW419.53 g/mol
LogP2.62
Rot. Bonds9

About (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol

(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol (PubChem CID 137371833) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol
PubChem CID137371833
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol
SMILESCNCCC(Oc1ccc(-c2ccnc(N[C@H]3CNC[C@@H]3O)n2)cc1)c1ccccc1
InChIInChI=1S/C24H29N5O2/c1-25-13-12-23(18-5-3-2-4-6-18)31-19-9-7-17(8-10-19)20-11-14-27-24(28-20)29-21-15-26-16-22(21)30/h2-11,14,21-23,25-26,30H,12-13,15-16H2,1H3,(H,27,28,29)/t21-,22-,23?/m0/s1
InChIKeyVEADVCDAXITTAG-OJSMNCEXSA-N
XLogP2.62
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol (CID 137371833) is (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol is CNCCC(Oc1ccc(-c2ccnc(N[C@H]3CNC[C@@H]3O)n2)cc1)c1ccccc1.
What is the InChIKey of (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol?
The InChIKey is VEADVCDAXITTAG-OJSMNCEXSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-25-13-12-23(18-5-3-2-4-6-18)31-19-9-7-17(8-10-19)20-11-14-27-24(28-20)29-21-15-26-16-22(21)30/h2-11,14,21-23,25-26,30H,12-13,15-16H2,1H3,(H,27,28,29)/t21-,22-,23?/m0/s1.
What are the key properties of (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol?
(3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol has a molecular weight of 419.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrimidin-2-yl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 137371833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).