(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

C21H25N5O — CID 134707057

IUPAC(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCCNc1ncc(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cn1
InChIInChI=1S/C21H25N5O/c1-2-22-21-23-10-15(11-24-21)12-26-13-17(20(27)14-26)9-18-8-7-16-5-3-4-6-19(16)25-18/h3-8,10-11,17,20,27H,2,9,12-14H2,1H3,(H,22,23,24)/t17-,20-/m1/s1
InChIKeyNYYLKFWWARPMRN-YLJYHZDGSA-N
MW363.47 g/mol
LogP2.49
Rot. Bonds6

About (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134707057) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134707057
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCCNc1ncc(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cn1
InChIInChI=1S/C21H25N5O/c1-2-22-21-23-10-15(11-24-21)12-26-13-17(20(27)14-26)9-18-8-7-16-5-3-4-6-19(16)25-18/h3-8,10-11,17,20,27H,2,9,12-14H2,1H3,(H,22,23,24)/t17-,20-/m1/s1
InChIKeyNYYLKFWWARPMRN-YLJYHZDGSA-N
XLogP2.49
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (CID 134707057) is (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is CCNc1ncc(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cn1.
What is the InChIKey of (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is NYYLKFWWARPMRN-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H25N5O/c1-2-22-21-23-10-15(11-24-21)12-26-13-17(20(27)14-26)9-18-8-7-16-5-3-4-6-19(16)25-18/h3-8,10-11,17,20,27H,2,9,12-14H2,1H3,(H,22,23,24)/t17-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 363.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134707057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).