(2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol

C20H35N5O4 — CID 66902908

IUPAC(2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)CN1CCC(Nc2nccc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C20H35N5O4/c26-14-17(28)19(29)16(27)13-24-11-6-15(7-12-24)22-20-21-8-5-18(23-20)25-9-3-1-2-4-10-25/h5,8,15-17,19,26-29H,1-4,6-7,9-14H2,(H,21,22,23)/t16-,17+,19-/m0/s1
InChIKeyIRPPONQMCZRRTN-SCTDSRPQSA-N
MW409.53 g/mol
LogP-0.19
Rot. Bonds8

About (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol

(2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol (PubChem CID 66902908) has the molecular formula C20H35N5O4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol
PubChem CID66902908
Molecular FormulaC20H35N5O4
Molecular Weight409.53 g/mol
Exact Mass409.27
IUPAC Name(2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)CN1CCC(Nc2nccc(N3CCCCCC3)n2)CC1
InChIInChI=1S/C20H35N5O4/c26-14-17(28)19(29)16(27)13-24-11-6-15(7-12-24)22-20-21-8-5-18(23-20)25-9-3-1-2-4-10-25/h5,8,15-17,19,26-29H,1-4,6-7,9-14H2,(H,21,22,23)/t16-,17+,19-/m0/s1
InChIKeyIRPPONQMCZRRTN-SCTDSRPQSA-N
XLogP-0.19
TPSA125.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol (CID 66902908) is (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@@H](O)CN1CCC(Nc2nccc(N3CCCCCC3)n2)CC1.
What is the InChIKey of (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol?
The InChIKey is IRPPONQMCZRRTN-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H35N5O4/c26-14-17(28)19(29)16(27)13-24-11-6-15(7-12-24)22-20-21-8-5-18(23-20)25-9-3-1-2-4-10-25/h5,8,15-17,19,26-29H,1-4,6-7,9-14H2,(H,21,22,23)/t16-,17+,19-/m0/s1.
What are the key properties of (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol?
(2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol has a molecular weight of 409.53 g/mol, XLogP of -0.19, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 66902908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).