ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C14H19N5O2 — CID 146361976

IUPACethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CCCNC3)c12
InChIInChI=1S/C14H19N5O2/c1-2-21-14(20)10-7-16-12-11(10)13(18-8-17-12)19-9-4-3-5-15-6-9/h7-9,15H,2-6H2,1H3,(H2,16,17,18,19)/t9-/m1/s1
InChIKeyUVKDZEYGOKDARY-SECBINFHSA-N
MW289.34 g/mol
LogP1.30
Rot. Bonds4

About ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 146361976) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID146361976
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Nameethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CCCNC3)c12
InChIInChI=1S/C14H19N5O2/c1-2-21-14(20)10-7-16-12-11(10)13(18-8-17-12)19-9-4-3-5-15-6-9/h7-9,15H,2-6H2,1H3,(H2,16,17,18,19)/t9-/m1/s1
InChIKeyUVKDZEYGOKDARY-SECBINFHSA-N
XLogP1.30
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 146361976) is ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CCCNC3)c12.
What is the InChIKey of ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UVKDZEYGOKDARY-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-21-14(20)10-7-16-12-11(10)13(18-8-17-12)19-9-4-3-5-15-6-9/h7-9,15H,2-6H2,1H3,(H2,16,17,18,19)/t9-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 146361976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).